Process information (Tue Mar 27 12:52:10 2018) ID: 2932; threads 45; handles 900; mem 513856.00 (1287092.00)kB; time: 1w 4d 21h 57m 40s MEMORY INFO: Memory PF:254.0, Ph:457.0, V:1256.0; MEMORY INFO: Process info - Handles: 901, Memory: PF:501.9,peak PF: 697.1, WS: 299.8, peak WS: 556.7 MEMORY INFO: RED G:2.4,H:25.5 (#1095),V:93.2 (#24) MEMORY INFO: Tracker: RED 93.6 (#5) MEMORY INFO: Image pool: RED 6.0/100.0 (#6, page size: 4096) CRYSALIS auto analyse procedure 2005-2017 (version 1.0.2) AUTO INFO: Started at Tue Mar 27 12:52:10 2018 AUTO INFO: Experiment: D:\Data\xs1714a\pre_xs1714a.run AUTO INFO: Clearing peak tables (hunting=200000 peaks,xyz=100000 peaks) MACHINE INFORMATION - GONIOMETER (RIGAKU) OXFORD DIFFRACTION/AGILENT TECHNOLOGIES KM4 XCALIBUR - ALPHA (DEG) 50.02178 BETA (DEG) -0.00611 - WAVELENGTH MO (ANG): A1 0.70930 A2 0.71359 B1 0.63229 - POLARISATION FACTOR 0.50000 - X-RAY BEAM ORIENTATION (DEG): X2 -0.00984 X3 0.00000 - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR 0.00013 BE 0.04736 - BE THICKNESS (MM): 0.50000 - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00285 THETA -0.14800 KAPPA -0.13240 PHI 0.00000 DETECTOR 0.00000 - MACHINE OFFSETS (STEPS): OMEGA 0 THETA 0 KAPPA 0 PHI 0 DETECTOR 134439 - CCD DETECTOR ATLAS - CHIP: Kodak_KAF4320 B2 (2048x2048) 5629 - TAPER: Incom (B1,3620-2), ZOOM 2.005621 PIXELSIZE IN 1X1 BINNING (MM) 0.04813 - GAIN 90.00 (DOUBLE-CORRELATED-DIVIDE-BY-2 GAIN), IMAGE GAIN 90.00, ELECTRONS/ADU 2.10 - DETECTOR ROTATION (DEG): X1 0.74600 X2 -0.07600 X3 0.00000 - DETECTOR DISTANCE (MM): 53.00000 - DETECTOR ZERO (PIX, 1X1 BINNING): X 1028.28400 Y 1027.50900 - DETECTOR BINNING (PIX): X: 4 Y: 4 (XW: 2048, YW: 2048) - FLAT FIELD CORRECTION FILES: floodmo_a_101_calib_110512.ffiinffit floodcu_a_101_calib_110512.ffiinffit - GEOMETRIC CORRECTION FILE : a_101_020512.geo - GEOMETRIC CORRECTION STATUS: ALLOCATED:1, USED:1, GRIDX:255, GRIDY:255 - GEOMETRIC CORRECTION GRID LOADED: C:\Xcalibur\corrections\a_101\a_101_020512.geo - NO PIXEL DETECTOR CORRECTIONS! PROGRAM VERSION - PROGRAM RED 39.29c (release 19-06-2017) - (X)PAR FILE NAME pre_xs1714a\pre_xs1714a.par ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:52:18 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 0.00 AUTO INFO: 6 peaks in the peak location table 6 peak locations are merged to 6 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:52:18 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... AUTO INFO: Peak table has less than 7 reflections... AUTO INFO: Dirax ended... ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:52:25 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 0.00 AUTO INFO: 10 peaks in the peak location table 10 peak locations are merged to 7 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 7 unindexed peaks to the CrysAlis peak table (7 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:52:25 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169545! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 485(sub) 7(all), cF( 1,12) 8.33 8.39 8.45 90.90 90.55 90.31 pr: 147.70, r: 590.79 UM TTTSOLUTION 2: 2 444(sub) 7(all), oF(26, 5) 5.93 19.73 116.39 90.23 90.69 90.44 pr: 3402.78, r: 13611.14 UM TTTSOLUTION 3: 3 484(sub) 7(all), oC(38, 4) 5.93 30.83 58.98 89.99 89.15 90.35 pr: 5390.97, r: 10781.93 UM TTTSOLUTION 4: 4 478(sub) 7(all), aP(31, 0) 10.28 11.86 58.29 86.34 88.80 73.72 pr: 6808.20, r: 6808.20 UM TTTSOLUTION 5: 5 482(sub) 7(all), aP(44, 0) 13.26 15.68 60.33 92.23 93.92 104.92 pr: 12068.51, r: 12068.51 UM TTTSOLUTION 6: 6 361(sub) 6(all), mC(17, 2) 10.21 6.02 11.81 89.29 124.80 89.91 pr: 297.87, r: 595.74 UM TTTSOLUTION 7: 7 387(sub) 6(all), mC(27, 2) 10.28 5.91 17.57 89.09 111.80 89.65 pr: 495.50, r: 991.00 Peak table: 500(sub) 7(all) Best cell: 485 indexed, Niggli cF( 1,12): 8.33 8.39 8.45 90.90 90.55 90.31 prim: 147.70, red: 590.79 UM TTTSOLUTION 1: 8 485(sub) 7(all), cF( 1,12) 8.33 8.39 8.45 90.90 90.55 90.31 pr: 147.70, r: 590.79 UM TTTSOLUTION 2: 9 474(sub) 7(all), tP(11, 6) 5.91 6.00 8.35 90.04 90.34 90.50 pr: 295.96, r: 295.96 UM TTTSOLUTION 3: 10 444(sub) 7(all), oF(26, 5) 5.93 19.73 116.39 90.23 90.69 90.44 pr: 3402.78, r: 13611.14 UM TTTSOLUTION 4: 11 484(sub) 7(all), oC(38, 4) 5.93 30.83 58.98 89.99 89.15 90.35 pr: 5390.97, r: 10781.93 UM TTTSOLUTION 5: 12 443(sub) 7(all), mC(37, 2) 116.42 5.93 25.19 89.62 96.01 89.32 pr: 8642.84, r: 17285.68 UM TTTSOLUTION 6: 13 412(sub) 7(all), mP(33, 1) 18.74 20.64 53.37 91.00 92.18 90.44 pr: 20627.82, r: 20627.82 UM TTTSOLUTION 7: 14 478(sub) 7(all), aP(31, 0) 10.28 11.86 58.29 86.34 88.80 73.72 pr: 6808.20, r: 6808.20 Peak table: 500(sub) 7(all) Best cell: 485 indexed, Niggli cF( 1,12): 8.33 8.39 8.45 90.90 90.55 90.31 prim: 147.70, red: 590.79 UM TTTSOLUTION 1: 15 485(sub) 7(all), cF( 1,12) 8.33 8.39 8.45 90.90 90.55 90.31 pr: 147.70, r: 590.79 UM TTTSOLUTION 2: 16 474(sub) 7(all), tP(11, 6) 5.91 6.00 8.35 90.04 90.34 90.50 pr: 295.96, r: 295.96 UM TTTSOLUTION 3: 17 444(sub) 7(all), oF(26, 5) 5.93 19.73 116.39 90.23 90.69 90.44 pr: 3402.78, r: 13611.14 UM TTTSOLUTION 4: 18 484(sub) 7(all), oC(38, 4) 5.93 30.83 58.98 89.99 89.15 90.35 pr: 5390.97, r: 10781.93 UM TTTSOLUTION 5: 19 443(sub) 7(all), mC(37, 2) 116.42 5.93 25.19 89.62 96.01 89.32 pr: 8642.84, r: 17285.68 UM TTTSOLUTION 6: 20 440(sub) 7(all), mC(27, 2) 60.02 13.34 60.36 89.04 110.26 89.98 pr: 22662.24, r: 45324.47 UM TTTSOLUTION 7: 21 452(sub) 7(all), aP(31, 0) 10.28 21.47 54.25 85.31 86.04 86.02 pr: 11878.86, r: 11878.86 Peak table: 500(sub) 7(all) Best cell: 485 indexed, Niggli cF( 1,12): 8.33 8.39 8.45 90.90 90.55 90.31 prim: 147.70, red: 590.79 UM TTTSOLUTION 1: 22 485(sub) 7(all), cF( 1,12) 8.33 8.39 8.45 90.90 90.55 90.31 pr: 147.70, r: 590.79 UM TTTSOLUTION 2: 23 474(sub) 7(all), tP(11, 6) 5.91 6.00 8.35 90.04 90.34 90.50 pr: 295.96, r: 295.96 UM TTTSOLUTION 3: 24 444(sub) 7(all), oF(26, 5) 5.93 19.73 116.39 90.23 90.69 90.44 pr: 3402.78, r: 13611.14 UM TTTSOLUTION 4: 25 484(sub) 7(all), oC(38, 4) 5.93 30.83 58.98 89.99 89.15 90.35 pr: 5390.97, r: 10781.93 UM TTTSOLUTION 5: 26 453(sub) 7(all), mC(10, 2) 8.38 8.37 56.72 90.46 91.67 90.15 pr: 1988.37, r: 3976.74 UM TTTSOLUTION 6: 27 443(sub) 7(all), mC(37, 2) 116.42 5.93 25.19 89.62 96.01 89.32 pr: 8642.84, r: 17285.68 UM TTTSOLUTION 7: 28 419(sub) 7(all), mC(10, 2) 30.83 17.79 57.64 90.84 95.63 89.68 pr: 15730.73, r: 31461.45 Peak table: 500(sub) 7(all) Best cell: 485 indexed, Niggli cF( 1,12): 8.33 8.39 8.45 90.90 90.55 90.31 prim: 147.70, red: 590.79 Make subset: 0.00025 Make T-vectors: 0.54059 Make unit cell: 0.60103 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 7 obs out of 7 (total:7,skipped:0) (100.00%) UB - matrix: -0.038415 -0.120387 0.067377 ( 0.000869 0.000739 0.002202 ) -0.133019 0.074662 0.067590 ( 0.001179 0.001003 0.002987 ) -0.044798 0.038916 -0.109138 ( 0.001158 0.000985 0.002935 ) M - matrix: 0.021177 -0.007050 -0.006690 ( 0.000337 0.000203 0.000456 ) -0.007050 0.021582 -0.007312 ( 0.000203 0.000245 0.000389 ) -0.006690 -0.007312 0.021019 ( 0.000456 0.000389 0.000813 ) unit cell: 5.90(10) 5.91(6) 5.96(14) 60(2) 61(2) 60(1) V = 149(4) UB fit with 7 obs out of 7 (total:7,skipped:0) (100.00%) UB - matrix: -0.038415 -0.120387 0.067377 ( 0.000869 0.000739 0.002202 ) -0.133019 0.074662 0.067590 ( 0.001179 0.001003 0.002987 ) -0.044798 0.038916 -0.109138 ( 0.001158 0.000985 0.002935 ) M - matrix: 0.021177 -0.007050 -0.006690 ( 0.000337 0.000203 0.000456 ) -0.007050 0.021582 -0.007312 ( 0.000203 0.000245 0.000389 ) -0.006690 -0.007312 0.021019 ( 0.000456 0.000389 0.000813 ) unit cell: 5.90(10) 5.91(6) 5.96(14) 60(2) 61(2) 60(1) V = 149(4) UB fit with 7 obs out of 7 (total:7,skipped:0) (100.00%) UB - matrix: -0.038415 -0.120387 0.067377 ( 0.000869 0.000739 0.002202 ) -0.133019 0.074662 0.067590 ( 0.001179 0.001003 0.002987 ) -0.044798 0.038916 -0.109138 ( 0.001158 0.000985 0.002935 ) M - matrix: 0.021177 -0.007050 -0.006690 ( 0.000337 0.000203 0.000456 ) -0.007050 0.021582 -0.007312 ( 0.000203 0.000245 0.000389 ) -0.006690 -0.007312 0.021019 ( 0.000456 0.000389 0.000813 ) unit cell: 5.90(10) 5.91(6) 5.96(14) 60(2) 61(2) 60(1) V = 149(4) Primitive unit cell refinement UB fit with 7 obs out of 7 (total:7,skipped:0) (100.00%) UB - matrix: -0.038415 -0.120387 0.067377 ( 0.000869 0.000739 0.002202 ) -0.133019 0.074662 0.067590 ( 0.001179 0.001003 0.002987 ) -0.044798 0.038916 -0.109138 ( 0.001158 0.000985 0.002935 ) M - matrix: 0.021177 -0.007050 -0.006690 ( 0.000337 0.000203 0.000456 ) -0.007050 0.021582 -0.007312 ( 0.000203 0.000245 0.000389 ) -0.006690 -0.007312 0.021019 ( 0.000456 0.000389 0.000813 ) unit cell: 5.90(10) 5.91(6) 5.96(14) 60(2) 61(2) 60(1) V = 149(4) No constraint UB - matrix: -0.040986 0.079401 -0.012024 ( 0.000744 0.000313 0.001986 ) 0.103840 0.029179 0.038411 ( 0.001009 0.000425 0.002693 ) 0.041857 0.002941 -0.112079 ( 0.000991 0.000417 0.002646 ) M - matrix: 0.014215 -0.000101 -0.000210 ( 0.000233 0.000082 0.000333 ) -0.000101 0.007165 -0.000164 ( 0.000082 0.000056 0.000183 ) -0.000210 -0.000164 0.014182 ( 0.000333 0.000183 0.000630 ) Constraint UB - matrix: -0.040986 0.079401 -0.012024 ( 0.000744 0.000313 0.001986 ) 0.103840 0.029179 0.038411 ( 0.001009 0.000425 0.002693 ) 0.041857 0.002941 -0.112079 ( 0.000991 0.000417 0.002646 ) M - matrix: 0.014310 0.000000 0.000000 ( 0.000182 0.000000 0.000000 ) 0.000000 0.007151 0.000000 ( 0.000000 0.000015 0.000000 ) 0.000000 0.000000 0.015179 ( 0.000000 0.000000 0.001128 ) UB fit with 7 obs out of 7 (total:7,skipped:0) (100.00%) unit cell: 5.95(7) 8.38(4) 5.96(12) 89.1(10) 89(1) 89.4(7) V = 297(7) unit cell: 6.00(4) 8.491(9) 5.8(2) 90.0 90.0 90.0 V = 297(11) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 6 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:52:26 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:52:26 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.040986 0.079401 -0.012024 ( 0.000744 0.000313 0.001986 ) 0.103840 0.029179 0.038411 ( 0.001009 0.000425 0.002693 ) 0.041857 0.002941 -0.112079 ( 0.000991 0.000417 0.002646 ) M - matrix: 0.014215 -0.000101 -0.000210 ( 0.000233 0.000082 0.000333 ) -0.000101 0.007165 -0.000164 ( 0.000082 0.000056 0.000183 ) -0.000210 -0.000164 0.014182 ( 0.000333 0.000183 0.000630 ) unit cell: 5.95(7) 8.38(4) 5.96(12) 89.1(10) 89(1) 89.4(7) V = 297(7) unit cell: 6.00(4) 8.491(9) 5.8(2) 90.0 90.0 90.0 V = 297(11) Lattice type P used No peaks collected! ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:52:32 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 0.00 AUTO INFO: 20 peaks in the peak location table 20 peak locations are merged to 15 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 15 unindexed peaks to the CrysAlis peak table (15 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:52:32 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169552! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 289(sub) 14(all), aP(44, 0) 5.80 5.93 6.11 112.77 90.36 115.92 pr: 170.65, r: 170.65 UM TTTSOLUTION 2: 2 284(sub) 14(all), mC(27, 2) 10.50 5.91 19.73 90.35 100.07 89.48 pr: 602.13, r: 1204.26 UM TTTSOLUTION 3: 3 358(sub) 14(all), mC(10, 2) 8.66 8.36 8.42 89.61 91.96 90.65 pr: 304.63, r: 609.26 UM TTTSOLUTION 4: 4 378(sub) 13(all), hR( 9, 8) 5.89 5.90 14.82 90.60 90.50 119.67 pr: 149.22, r: 447.67 UM TTTSOLUTION 5: 5 292(sub) 12(all), mC(10, 2) 5.96 5.86 4.34 90.20 91.88 90.08 pr: 75.74, r: 151.47 UM TTTSOLUTION 6: 6 289(sub) 12(all), mC(25, 2) 6.10 10.25 3.65 90.44 92.17 89.90 pr: 114.09, r: 228.17 UM TTTSOLUTION 7: 7 344(sub) 12(all), mC(10, 2) 10.25 5.99 14.52 89.22 91.12 90.73 pr: 445.54, r: 891.08 Peak table: 500(sub) 15(all) Best cell: 289 indexed, Niggli aP(44, 0): 5.80 5.93 6.11 112.77 90.36 115.92 prim: 170.65, red: 170.65 UM TTTSOLUTION 1: 8 429(sub) 14(all), cF( 1,12) 8.43 8.50 8.37 90.96 89.62 90.91 pr: 149.91, r: 599.65 UM TTTSOLUTION 2: 9 358(sub) 14(all), mC(10, 2) 8.66 8.36 8.42 89.61 91.96 90.65 pr: 304.63, r: 609.26 UM TTTSOLUTION 3: 10 344(sub) 12(all), mC(10, 2) 10.25 5.99 14.52 89.22 91.12 90.73 pr: 445.54, r: 891.08 Peak table: 500(sub) 15(all) Best cell: 429 indexed, Niggli cF( 1,12): 8.43 8.50 8.37 90.96 89.62 90.91 prim: 149.91, red: 599.65 UM TTTSOLUTION 1: 11 429(sub) 14(all), cF( 1,12) 8.43 8.50 8.37 90.96 89.62 90.91 pr: 149.91, r: 599.65 UM TTTSOLUTION 2: 12 358(sub) 14(all), mC(10, 2) 8.66 8.36 8.42 89.61 91.96 90.65 pr: 304.63, r: 609.26 UM TTTSOLUTION 3: 13 344(sub) 12(all), mC(10, 2) 10.25 5.99 14.52 89.22 91.12 90.73 pr: 445.54, r: 891.08 Peak table: 500(sub) 15(all) Best cell: 429 indexed, Niggli cF( 1,12): 8.43 8.50 8.37 90.96 89.62 90.91 prim: 149.91, red: 599.65 UM TTTSOLUTION 1: 14 429(sub) 14(all), cF( 1,12) 8.43 8.50 8.37 90.96 89.62 90.91 pr: 149.91, r: 599.65 UM TTTSOLUTION 2: 15 394(sub) 14(all), mC(39, 2) 10.43 5.94 10.26 89.92 108.03 89.22 pr: 302.03, r: 604.06 UM TTTSOLUTION 3: 16 325(sub) 14(all), mP(35, 1) 10.23 5.93 10.44 89.03 108.09 90.01 pr: 601.89, r: 601.89 UM TTTSOLUTION 4: 17 344(sub) 12(all), mC(10, 2) 10.25 5.99 14.52 89.22 91.12 90.73 pr: 445.54, r: 891.08 Peak table: 500(sub) 15(all) Best cell: 429 indexed, Niggli cF( 1,12): 8.43 8.50 8.37 90.96 89.62 90.91 prim: 149.91, red: 599.65 UM TTTSOLUTION 1: 18 429(sub) 14(all), cF( 1,12) 8.43 8.50 8.37 90.96 89.62 90.91 pr: 149.91, r: 599.65 UM TTTSOLUTION 2: 19 368(sub) 14(all), mP(35, 1) 10.29 5.91 10.46 89.15 107.56 90.12 pr: 606.42, r: 606.42 UM TTTSOLUTION 3: 20 344(sub) 12(all), mC(10, 2) 10.25 5.99 14.52 89.22 91.12 90.73 pr: 445.54, r: 891.08 Peak table: 500(sub) 15(all) Best cell: 429 indexed, Niggli cF( 1,12): 8.43 8.50 8.37 90.96 89.62 90.91 prim: 149.91, red: 599.65 Make subset: 0.00024 Make T-vectors: 0.58210 Make unit cell: 0.59443 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 14 obs out of 15 (total:15,skipped:0) (93.33%) UB - matrix: -0.051444 0.039189 0.068614 ( 0.001624 0.000544 0.001258 ) 0.140990 0.132686 0.066117 ( 0.001608 0.000539 0.001245 ) -0.066651 0.045975 -0.105447 ( 0.002159 0.000723 0.001672 ) M - matrix: 0.026967 0.013627 0.012820 ( 0.000562 0.000261 0.000351 ) 0.013627 0.021255 0.006614 ( 0.000261 0.000163 0.000210 ) 0.012820 0.006614 0.020198 ( 0.000351 0.000210 0.000426 ) unit cell: 5.96(8) 5.92(7) 5.97(9) 91(1) 118(1) 120(1) V = 153(3) UB fit with 14 obs out of 15 (total:15,skipped:0) (93.33%) UB - matrix: -0.051444 0.039189 0.068614 ( 0.001624 0.000544 0.001258 ) 0.140990 0.132686 0.066117 ( 0.001608 0.000539 0.001245 ) -0.066651 0.045975 -0.105447 ( 0.002159 0.000723 0.001672 ) M - matrix: 0.026967 0.013627 0.012820 ( 0.000562 0.000261 0.000351 ) 0.013627 0.021255 0.006614 ( 0.000261 0.000163 0.000210 ) 0.012820 0.006614 0.020198 ( 0.000351 0.000210 0.000426 ) unit cell: 5.96(8) 5.92(7) 5.97(9) 91(1) 118(1) 120(1) V = 153(3) UB fit with 14 obs out of 15 (total:15,skipped:0) (93.33%) UB - matrix: -0.051444 0.039189 0.068614 ( 0.001624 0.000544 0.001258 ) 0.140990 0.132686 0.066117 ( 0.001608 0.000539 0.001245 ) -0.066651 0.045975 -0.105447 ( 0.002159 0.000723 0.001672 ) M - matrix: 0.026967 0.013627 0.012820 ( 0.000562 0.000261 0.000351 ) 0.013627 0.021255 0.006614 ( 0.000261 0.000163 0.000210 ) 0.012820 0.006614 0.020198 ( 0.000351 0.000210 0.000426 ) unit cell: 5.96(8) 5.92(7) 5.97(9) 91(1) 118(1) 120(1) V = 153(3) Primitive unit cell refinement UB fit with 14 obs out of 15 (total:15,skipped:0) (93.33%) UB - matrix: -0.051444 0.039189 0.068614 ( 0.001624 0.000544 0.001258 ) 0.140990 0.132686 0.066117 ( 0.001608 0.000539 0.001245 ) -0.066651 0.045975 -0.105447 ( 0.002159 0.000723 0.001672 ) M - matrix: 0.026967 0.013627 0.012820 ( 0.000562 0.000261 0.000351 ) 0.013627 0.021255 0.006614 ( 0.000261 0.000163 0.000210 ) 0.012820 0.006614 0.020198 ( 0.000351 0.000210 0.000426 ) unit cell: 5.96(8) 5.92(7) 5.97(9) 91(1) 118(1) 120(1) V = 153(3) No constraint UB - matrix: 0.094336 0.064911 0.025722 ( 0.000498 0.000413 0.000812 ) -0.004378 0.062191 -0.070495 ( 0.000493 0.000409 0.000804 ) -0.072121 0.079301 0.033326 ( 0.000662 0.000549 0.001079 ) M - matrix: 0.014120 0.000132 0.000332 ( 0.000134 0.000088 0.000117 ) 0.000132 0.014370 -0.000072 ( 0.000088 0.000114 0.000118 ) 0.000332 -0.000072 0.006742 ( 0.000117 0.000118 0.000141 ) Constraint UB - matrix: 0.094336 0.064911 0.025722 ( 0.000498 0.000413 0.000812 ) -0.004378 0.062191 -0.070495 ( 0.000493 0.000409 0.000804 ) -0.072121 0.079301 0.033326 ( 0.000662 0.000549 0.001079 ) M - matrix: 0.014607 0.000000 -0.000499 ( 0.000132 0.000000 0.000239 ) 0.000000 0.014209 0.000000 ( 0.000000 0.000101 0.000000 ) -0.000499 0.000000 0.008053 ( 0.000239 0.000000 0.000480 ) UB fit with 14 obs out of 15 (total:15,skipped:0) (93.33%) unit cell: 5.97(3) 5.92(4) 8.64(7) 89.6(6) 92.0(6) 90.5(5) V = 305(4) unit cell: 6.07(3) 6.15(2) 8.2(3) 90.0 87(1) 90.0 V = 305(10) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 9 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:52:34 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:52:34 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.094336 0.064911 0.025722 ( 0.000498 0.000413 0.000812 ) -0.004378 0.062191 -0.070495 ( 0.000493 0.000409 0.000804 ) -0.072121 0.079301 0.033326 ( 0.000662 0.000549 0.001079 ) M - matrix: 0.014120 0.000132 0.000332 ( 0.000134 0.000088 0.000117 ) 0.000132 0.014370 -0.000072 ( 0.000088 0.000114 0.000118 ) 0.000332 -0.000072 0.006742 ( 0.000117 0.000118 0.000141 ) unit cell: 5.97(3) 5.92(4) 8.64(7) 89.6(6) 92.0(6) 90.5(5) V = 305(4) unit cell: 6.07(3) 6.15(2) 8.2(3) 90.0 87(1) 90.0 V = 305(10) Lattice type P used No peaks collected! ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:52:34 2018) ******************************************************************************************************* Average 2D mosaicity: 1.650 1.727 - obtained from 25 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:52:34 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: 2/m (b-unique), Friedel couples equivalent: TRUE,absence type: P DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 1.00 e1: 1.65, e2: 1.73, e3: 1.69, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.094334 0.064031 0.026056 -0.004378 0.062233 -0.070171 -0.072119 0.079976 0.033743 UM S 9.4333634E-002 6.4030737E-002 2.6055678E-002 -4.3778480E-003 6.2232841E-002 -7.0171228E-002 -7.2119352E-002 7.9975846E-002 3.3742570E-002 "strategy, constraint" direct lattice (a, b, c) = (5.973, 5.917, 8.644), (alpha, beta, gamma) = (90.000, 91.948, 90.000) dd: 53.00 detector rims: for theta 24.93:(11,11) (128,11) (256,11) (384,11) (498,14) (501,256) (498,498) (384,501) (256,501) (128,501) (13,501) (7,256) for theta -24.62:(14,14) (128,11) (256,11) (384,11) (501,11) (505,256) (501,501) (384,501) (256,501) (128,501) (16,498) (11,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 16 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 292 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 1259/1259, possible completeness: 100.00% # seeds in decision tree: 292 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 16 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -57.00 -150.00 -47.00 53.00 100.00 --- 1.00 2 O 0.00 24.93 -99.00 120.00 -20.00 66.00 86.00 --- 1.00 3 O 0.00 24.93 -38.00 90.00 -49.00 49.00 98.00 --- 1.00 4 O 0.00 -24.62 -178.00 -90.00 -113.00 -57.00 56.00 --- 1.00 5 O 0.00 24.93 19.00 -60.00 -16.00 105.00 121.00 --- 1.00 5 runs, 461.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -24.62 -178.00 -90.00 -93.00 -59.00 34.00 --- 1.00 2 O 0.00 24.93 19.00 -60.00 -11.00 105.00 116.00 --- 1.00 3 O 0.00 24.93 -38.00 90.00 -16.00 49.00 65.00 --- 1.00 3 runs, 215.00 deg DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:52:40 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 0.00 AUTO INFO: 30 peaks in the peak location table 30 peak locations are merged to 20 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 20 unindexed peaks to the CrysAlis peak table (20 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:52:40 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169560! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 310(sub) 18(all), aP(44, 0) 5.87 5.94 10.11 90.43 105.58 119.11 pr: 292.29, r: 292.29 UM TTTSOLUTION 2: 2 243(sub) 16(all), cP( 3,10) 4.18 4.19 4.20 89.68 89.48 89.29 pr: 73.54, r: 73.54 UM TTTSOLUTION 3: 3 320(sub) 16(all), tI( 7, 7) 5.96 5.93 8.22 89.58 89.28 89.44 pr: 145.36, r: 290.72 UM TTTSOLUTION 4: 4 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 Peak table: 500(sub) 20(all) Best cell: 310 indexed, Niggli aP(44, 0): 5.87 5.94 10.11 90.43 105.58 119.11 prim: 292.29, red: 292.29 UM TTTSOLUTION 1: 5 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 UM TTTSOLUTION 2: 6 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 7 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 8 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 9 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 249 indexed, Niggli oF(16, 5): 4.17 5.85 6.03 89.81 90.94 89.46 prim: 36.77, red: 147.06 UM TTTSOLUTION 1: 10 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 UM TTTSOLUTION 2: 11 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 12 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 13 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 14 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 249 indexed, Niggli oF(16, 5): 4.17 5.85 6.03 89.81 90.94 89.46 prim: 36.77, red: 147.06 UM TTTSOLUTION 1: 15 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 UM TTTSOLUTION 2: 16 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 17 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 18 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 19 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 249 indexed, Niggli oF(16, 5): 4.17 5.85 6.03 89.81 90.94 89.46 prim: 36.77, red: 147.06 UM TTTSOLUTION 1: 20 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 UM TTTSOLUTION 2: 21 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 22 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 23 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 24 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 249 indexed, Niggli oF(16, 5): 4.17 5.85 6.03 89.81 90.94 89.46 prim: 36.77, red: 147.06 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 25 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 UM TTTSOLUTION 2: 26 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 27 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 28 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 29 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 249 indexed, Niggli oF(16, 5): 4.17 5.85 6.03 89.81 90.94 89.46 prim: 36.77, red: 147.06 UM TTTSOLUTION 1: 30 249(sub) 16(all), oF(16, 5) 4.17 5.85 6.03 89.81 90.94 89.46 pr: 36.77, r: 147.06 UM TTTSOLUTION 2: 31 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 32 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 33 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 34 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 249 indexed, Niggli oF(16, 5): 4.17 5.85 6.03 89.81 90.94 89.46 prim: 36.77, red: 147.06 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 35 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 2: 36 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 3: 37 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 4: 38 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 349 indexed, Niggli cF( 1,12): 8.37 8.46 8.42 90.91 89.57 90.62 prim: 149.14, red: 596.58 UM TTTSOLUTION 1: 39 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 2: 40 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 3: 41 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 4: 42 258(sub) 15(all), mI(17, 2) 4.21 4.18 4.32 90.48 91.86 89.54 pr: 38.08, r: 76.17 UM TTTSOLUTION 5: 43 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 44 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 45 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 349 indexed, Niggli cF( 1,12): 8.37 8.46 8.42 90.91 89.57 90.62 prim: 149.14, red: 596.58 UM TTTSOLUTION 1: 46 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 2: 47 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 3: 48 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 4: 49 258(sub) 15(all), mI(17, 2) 4.21 4.18 4.32 90.48 91.86 89.54 pr: 38.08, r: 76.17 UM TTTSOLUTION 5: 50 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 51 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 52 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 349 indexed, Niggli cF( 1,12): 8.37 8.46 8.42 90.91 89.57 90.62 prim: 149.14, red: 596.58 UM TTTSOLUTION 1: 53 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 2: 54 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 3: 55 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 4: 56 258(sub) 15(all), mI(17, 2) 4.21 4.18 4.32 90.48 91.86 89.54 pr: 38.08, r: 76.17 UM TTTSOLUTION 5: 57 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 58 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 59 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 349 indexed, Niggli cF( 1,12): 8.37 8.46 8.42 90.91 89.57 90.62 prim: 149.14, red: 596.58 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 60 259(sub) 16(all), oF(16, 5) 4.18 5.90 6.09 89.27 90.99 89.99 pr: 37.58, r: 150.32 UM TTTSOLUTION 2: 61 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 62 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 63 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 64 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 65 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 66 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 259 indexed, Niggli oF(16, 5): 4.18 5.90 6.09 89.27 90.99 89.99 prim: 37.58, red: 150.32 UM TTTSOLUTION 1: 67 259(sub) 16(all), oF(16, 5) 4.18 5.90 6.09 89.27 90.99 89.99 pr: 37.58, r: 150.32 UM TTTSOLUTION 2: 68 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 69 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 70 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 71 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 72 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 73 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 259 indexed, Niggli oF(16, 5): 4.18 5.90 6.09 89.27 90.99 89.99 prim: 37.58, red: 150.32 UM TTTSOLUTION 1: 74 259(sub) 16(all), oF(16, 5) 4.18 5.90 6.09 89.27 90.99 89.99 pr: 37.58, r: 150.32 UM TTTSOLUTION 2: 75 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 76 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 77 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 78 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 79 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 80 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 259 indexed, Niggli oF(16, 5): 4.18 5.90 6.09 89.27 90.99 89.99 prim: 37.58, red: 150.32 UM TTTSOLUTION 1: 81 259(sub) 16(all), oF(16, 5) 4.18 5.90 6.09 89.27 90.99 89.99 pr: 37.58, r: 150.32 UM TTTSOLUTION 2: 82 349(sub) 16(all), cF( 1,12) 8.37 8.46 8.42 90.91 89.57 90.62 pr: 149.14, r: 596.58 UM TTTSOLUTION 3: 83 274(sub) 15(all), cP( 3,10) 4.19 4.19 4.21 89.32 89.78 89.47 pr: 74.04, r: 74.04 UM TTTSOLUTION 4: 84 303(sub) 15(all), hR( 9, 8) 5.90 6.01 28.96 89.66 90.29 119.50 pr: 297.91, r: 893.73 UM TTTSOLUTION 5: 85 281(sub) 14(all), mI(43, 2) 6.03 17.75 8.43 90.31 91.07 89.08 pr: 450.85, r: 901.71 UM TTTSOLUTION 6: 86 266(sub) 14(all), mC(10, 2) 8.59 8.37 16.90 89.41 91.66 90.89 pr: 607.31, r: 1214.62 UM TTTSOLUTION 7: 87 257(sub) 13(all), oC(40, 4) 5.92 17.88 4.21 89.02 90.38 90.45 pr: 222.67, r: 445.35 Peak table: 500(sub) 20(all) Best cell: 259 indexed, Niggli oF(16, 5): 4.18 5.90 6.09 89.27 90.99 89.99 prim: 37.58, red: 150.32 Make subset: 0.00096 Make T-vectors: 1.65671 Make unit cell: 1.61109 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%) UB - matrix: 0.105332 0.188340 -0.025372 ( 0.004151 0.002443 0.005883 ) 0.200421 -0.009095 0.075326 ( 0.002082 0.001225 0.002951 ) -0.060594 -0.145059 -0.219818 ( 0.002522 0.001484 0.003574 ) M - matrix: 0.054935 0.026805 0.025744 ( 0.001247 0.000938 0.001060 ) 0.026805 0.056596 0.026423 ( 0.000938 0.001016 0.001271 ) 0.025744 0.026423 0.054638 ( 0.001060 0.001271 0.001660 ) unit cell: 3.63(4) 3.59(7) 3.63(7) 109(2) 108(1) 109(1) V = 37(1) UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%) UB - matrix: 0.105396 0.188508 -0.025373 ( 0.004075 0.002397 0.005774 ) 0.200372 -0.009124 0.075280 ( 0.002081 0.001224 0.002949 ) -0.060715 -0.145094 -0.219917 ( 0.002515 0.001479 0.003564 ) M - matrix: 0.054944 0.026849 0.025762 ( 0.001236 0.000925 0.001052 ) 0.026849 0.056671 0.026439 ( 0.000925 0.001001 0.001253 ) 0.025762 0.026439 0.054674 ( 0.001052 0.001253 0.001655 ) unit cell: 3.63(4) 3.59(7) 3.63(7) 109(2) 108(1) 109(1) V = 37(1) UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%) UB - matrix: 0.105467 0.188557 -0.025324 ( 0.004070 0.002394 0.005768 ) 0.200361 -0.009131 0.075272 ( 0.002081 0.001224 0.002949 ) -0.060741 -0.145105 -0.219937 ( 0.002515 0.001479 0.003564 ) M - matrix: 0.054957 0.026871 0.025770 ( 0.001235 0.000924 0.001052 ) 0.026871 0.056693 0.026452 ( 0.000924 0.001000 0.001253 ) 0.025770 0.026452 0.054679 ( 0.001052 0.001253 0.001655 ) unit cell: 3.63(4) 3.59(7) 3.63(7) 109(2) 108(1) 109(1) V = 37(1) Primitive unit cell refinement UB fit with 16 obs out of 20 (total:20,skipped:0) (80.00%) UB - matrix: 0.105332 0.188340 -0.025372 ( 0.004151 0.002443 0.005883 ) 0.200421 -0.009095 0.075326 ( 0.002082 0.001225 0.002951 ) -0.060594 -0.145059 -0.219818 ( 0.002522 0.001484 0.003574 ) M - matrix: 0.054935 0.026805 0.025744 ( 0.001247 0.000938 0.001060 ) 0.026805 0.056596 0.026423 ( 0.000938 0.001016 0.001271 ) 0.025744 0.026423 0.054638 ( 0.001060 0.001271 0.001660 ) unit cell: 3.63(4) 3.59(7) 3.63(7) 109(2) 108(1) 109(1) V = 37(1) No constraint UB - matrix: -0.146230 0.064973 0.042223 ( 0.001214 0.000407 0.002041 ) 0.146547 0.062509 0.137308 ( 0.001609 0.000539 0.002705 ) 0.004943 0.079460 -0.140281 ( 0.001898 0.000637 0.003192 ) M - matrix: 0.042884 0.000052 0.013254 ( 0.000590 0.000221 0.000607 ) 0.000052 0.014443 0.000180 ( 0.000221 0.000133 0.000352 ) 0.013254 0.000180 0.040315 ( 0.000607 0.000352 0.001176 ) Constraint UB - matrix: -0.146230 0.064973 0.042223 ( 0.001214 0.000407 0.002041 ) 0.146547 0.062509 0.137308 ( 0.001609 0.000539 0.002705 ) 0.004943 0.079460 -0.140281 ( 0.001898 0.000637 0.003192 ) M - matrix: 0.044153 0.000000 0.015258 ( 0.002531 0.000000 0.003625 ) 0.000000 0.014329 0.000000 ( 0.000000 0.000207 0.000000 ) 0.015258 0.000000 0.043984 ( 0.003625 0.000000 0.005786 ) UB fit with 15 obs out of 20 (total:20,skipped:0) (75.00%) unit cell: 3.61(3) 5.90(6) 3.73(4) 90.4(9) 108.6(8) 90.0(7) V = 75(1) unit cell: 3.65(15) 6.01(4) 3.7(3) 90.0 110(7) 90.0 V = 75(7) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 9 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:52:43 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:52:43 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.146230 0.064973 0.042223 ( 0.001214 0.000407 0.002041 ) 0.146547 0.062509 0.137308 ( 0.001609 0.000539 0.002705 ) 0.004943 0.079460 -0.140281 ( 0.001898 0.000637 0.003192 ) M - matrix: 0.042884 0.000052 0.013254 ( 0.000590 0.000221 0.000607 ) 0.000052 0.014443 0.000180 ( 0.000221 0.000133 0.000352 ) 0.013254 0.000180 0.040315 ( 0.000607 0.000352 0.001176 ) unit cell: 3.61(3) 5.90(6) 3.73(4) 90.4(9) 108.6(8) 90.0(7) V = 75(1) unit cell: 3.65(15) 6.01(4) 3.7(3) 90.0 110(7) 90.0 V = 75(7) Lattice type P used No peaks collected! ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:52:43 2018) ******************************************************************************************************* Average 2D mosaicity: 1.717 1.811 - obtained from 30 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:52:43 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: 2/m (b-unique), Friedel couples equivalent: TRUE,absence type: P DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 1.00 e1: 1.72, e2: 1.81, e3: 1.76, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.146229 0.065151 0.041487 0.146546 0.062330 0.136604 0.004943 0.079454 -0.141183 UM S -1.4622851E-001 6.5150999E-002 4.1487419E-002 1.4654559E-001 6.2330061E-002 1.3660382E-001 4.9429829E-003 7.9453634E-002 -1.4118261E-001 "strategy, constraint" direct lattice (a, b, c) = (3.614, 5.902, 3.727), (alpha, beta, gamma) = (90.000, 108.589, 90.000) dd: 53.00 detector rims: for theta 24.93:(11,11) (128,11) (256,11) (384,12) (498,14) (500,256) (498,498) (384,500) (256,501) (128,501) (13,501) (8,256) for theta -24.62:(14,14) (128,12) (256,11) (384,11) (501,11) (504,256) (501,501) (384,501) (256,501) (128,500) (16,498) (12,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 8 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 284 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 315/315, possible completeness: 100.00% # seeds in decision tree: 284 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 8 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -19.00 150.00 -55.00 66.00 121.00 --- 1.00 2 O 0.00 24.93 178.00 90.00 35.00 114.00 79.00 --- 1.00 3 O 0.00 24.93 -38.00 -90.00 -49.00 49.00 98.00 --- 1.00 4 O 0.00 -24.62 -178.00 -90.00 -113.00 -57.00 56.00 --- 1.00 4 runs, 354.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -24.62 -178.00 -90.00 -98.00 -60.00 38.00 --- 1.00 2 O 0.00 24.93 -38.00 -90.00 -21.00 20.00 41.00 --- 1.00 3 O 0.00 24.93 -19.00 150.00 -55.00 65.00 120.00 --- 1.00 3 runs, 199.00 deg DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:52:47 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 0.00 AUTO INFO: 62 peaks in the peak location table 62 peak locations are merged to 25 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 25 unindexed peaks to the CrysAlis peak table (25 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:52:47 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169567! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 269(sub) 24(all), tI( 6, 7) 5.90 5.95 8.20 89.40 89.83 90.29 pr: 143.95, r: 287.90 UM TTTSOLUTION 2: 2 257(sub) 22(all), oF(16, 5) 8.28 8.39 25.11 89.45 90.99 89.63 pr: 436.22, r: 1744.89 UM TTTSOLUTION 3: 3 324(sub) 22(all), oC(13, 4) 8.22 8.40 8.37 89.69 90.40 89.93 pr: 289.23, r: 578.46 UM TTTSOLUTION 4: 4 231(sub) 22(all), oP(32, 3) 5.82 8.37 11.81 90.21 90.96 90.68 pr: 575.31, r: 575.31 UM TTTSOLUTION 5: 5 290(sub) 22(all), mI(20, 2) 8.24 13.27 13.20 90.40 91.17 90.43 pr: 721.59, r: 1443.19 UM TTTSOLUTION 6: 6 232(sub) 22(all), aP(31, 0) 10.14 10.15 10.29 70.01 79.89 60.96 pr: 869.12, r: 869.12 UM TTTSOLUTION 7: 7 278(sub) 21(all), mC(25, 2) 13.30 15.70 10.14 90.03 105.18 89.85 pr: 1021.33, r: 2042.67 Peak table: 500(sub) 25(all) Best cell: 269 indexed, Niggli tI( 6, 7): 5.90 5.95 8.20 89.40 89.83 90.29 prim: 143.95, red: 287.90 UM TTTSOLUTION 1: 8 310(sub) 22(all), tI( 6, 7) 5.97 5.94 8.26 90.94 90.62 90.48 pr: 146.21, r: 292.43 UM TTTSOLUTION 2: 9 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 3: 10 257(sub) 22(all), oF(16, 5) 8.28 8.39 25.11 89.45 90.99 89.63 pr: 436.22, r: 1744.89 UM TTTSOLUTION 4: 11 324(sub) 22(all), oC(13, 4) 8.22 8.40 8.37 89.69 90.40 89.93 pr: 289.23, r: 578.46 UM TTTSOLUTION 5: 12 314(sub) 22(all), oP(32, 3) 5.84 8.37 11.81 90.20 90.98 90.61 pr: 576.46, r: 576.46 UM TTTSOLUTION 6: 13 278(sub) 21(all), mC(25, 2) 13.30 15.70 10.14 90.03 105.18 89.85 pr: 1021.33, r: 2042.67 UM TTTSOLUTION 7: 14 276(sub) 20(all), oC(40, 4) 11.91 23.61 8.28 89.06 89.43 90.20 pr: 1163.14, r: 2326.27 Peak table: 500(sub) 25(all) Best cell: 310 indexed, Niggli tI( 6, 7): 5.97 5.94 8.26 90.94 90.62 90.48 prim: 146.21, red: 292.43 UM TTTSOLUTION 1: 15 298(sub) 22(all), cF( 1,12) 8.37 8.31 8.38 90.37 90.40 90.75 pr: 145.68, r: 582.74 UM TTTSOLUTION 2: 16 336(sub) 23(all), tP(11, 6) 5.84 5.91 8.37 90.28 90.80 90.89 pr: 289.14, r: 289.14 UM TTTSOLUTION 3: 17 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 4: 18 278(sub) 22(all), tP(21, 6) 11.84 11.91 8.41 90.90 90.22 90.30 pr: 1185.27, r: 1185.27 UM TTTSOLUTION 5: 19 314(sub) 22(all), oP(32, 3) 5.84 8.37 11.81 90.20 90.98 90.61 pr: 576.46, r: 576.46 UM TTTSOLUTION 6: 20 297(sub) 22(all), mC(39, 2) 18.77 8.31 11.82 90.74 108.32 89.67 pr: 874.71, r: 1749.42 UM TTTSOLUTION 7: 21 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 Peak table: 500(sub) 25(all) Best cell: 298 indexed, Niggli cF( 1,12): 8.37 8.31 8.38 90.37 90.40 90.75 prim: 145.68, red: 582.74 UM TTTSOLUTION 1: 22 339(sub) 22(all), cF( 1,12) 8.34 8.36 8.39 90.55 89.66 90.65 pr: 146.32, r: 585.26 UM TTTSOLUTION 2: 23 336(sub) 23(all), tP(11, 6) 5.84 5.91 8.37 90.28 90.80 90.89 pr: 289.14, r: 289.14 UM TTTSOLUTION 3: 24 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 4: 25 278(sub) 22(all), tP(21, 6) 11.84 11.91 8.41 90.90 90.22 90.30 pr: 1185.27, r: 1185.27 UM TTTSOLUTION 5: 26 314(sub) 22(all), oP(32, 3) 5.84 8.37 11.81 90.20 90.98 90.61 pr: 576.46, r: 576.46 UM TTTSOLUTION 6: 27 297(sub) 22(all), mC(39, 2) 18.77 8.31 11.82 90.74 108.32 89.67 pr: 874.71, r: 1749.42 UM TTTSOLUTION 7: 28 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 Peak table: 500(sub) 25(all) Best cell: 339 indexed, Niggli cF( 1,12): 8.34 8.36 8.39 90.55 89.66 90.65 prim: 146.32, red: 585.26 UM TTTSOLUTION 1: 29 339(sub) 22(all), cF( 1,12) 8.34 8.36 8.39 90.55 89.66 90.65 pr: 146.32, r: 585.26 UM TTTSOLUTION 2: 30 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 3: 31 278(sub) 22(all), tP(21, 6) 11.84 11.91 8.41 90.90 90.22 90.30 pr: 1185.27, r: 1185.27 UM TTTSOLUTION 4: 32 314(sub) 22(all), oP(32, 3) 5.84 8.37 11.81 90.20 90.98 90.61 pr: 576.46, r: 576.46 UM TTTSOLUTION 5: 33 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 6: 34 262(sub) 22(all), mC(39, 2) 18.84 8.38 13.21 90.73 98.29 89.23 pr: 1031.42, r: 2062.83 UM TTTSOLUTION 7: 35 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 Peak table: 500(sub) 25(all) Best cell: 339 indexed, Niggli cF( 1,12): 8.34 8.36 8.39 90.55 89.66 90.65 prim: 146.32, red: 585.26 UM TTTSOLUTION 1: 36 339(sub) 22(all), cF( 1,12) 8.34 8.36 8.39 90.55 89.66 90.65 pr: 146.32, r: 585.26 UM TTTSOLUTION 2: 37 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 3: 38 278(sub) 22(all), tP(21, 6) 11.84 11.91 8.41 90.90 90.22 90.30 pr: 1185.27, r: 1185.27 UM TTTSOLUTION 4: 39 314(sub) 22(all), oP(32, 3) 5.84 8.37 11.81 90.20 90.98 90.61 pr: 576.46, r: 576.46 UM TTTSOLUTION 5: 40 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 6: 41 262(sub) 22(all), mC(39, 2) 18.84 8.38 13.21 90.73 98.29 89.23 pr: 1031.42, r: 2062.83 UM TTTSOLUTION 7: 42 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 Peak table: 500(sub) 25(all) Best cell: 339 indexed, Niggli cF( 1,12): 8.34 8.36 8.39 90.55 89.66 90.65 prim: 146.32, red: 585.26 UM TTTSOLUTION 1: 43 339(sub) 22(all), cF( 1,12) 8.34 8.36 8.39 90.55 89.66 90.65 pr: 146.32, r: 585.26 UM TTTSOLUTION 2: 44 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 3: 45 278(sub) 22(all), tP(21, 6) 11.84 11.91 8.41 90.90 90.22 90.30 pr: 1185.27, r: 1185.27 UM TTTSOLUTION 4: 46 314(sub) 22(all), oP(32, 3) 5.84 8.37 11.81 90.20 90.98 90.61 pr: 576.46, r: 576.46 UM TTTSOLUTION 5: 47 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 6: 48 262(sub) 22(all), mC(39, 2) 18.84 8.38 13.21 90.73 98.29 89.23 pr: 1031.42, r: 2062.83 UM TTTSOLUTION 7: 49 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 Peak table: 500(sub) 25(all) Best cell: 339 indexed, Niggli cF( 1,12): 8.34 8.36 8.39 90.55 89.66 90.65 prim: 146.32, red: 585.26 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 50 390(sub) 22(all), cF( 1,12) 8.41 8.38 8.29 90.53 89.72 90.46 pr: 145.89, r: 583.56 UM TTTSOLUTION 2: 51 293(sub) 22(all), cP( 3,10) 8.38 8.40 8.41 89.33 89.53 89.26 pr: 591.18, r: 591.18 UM TTTSOLUTION 3: 52 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 4: 53 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 5: 54 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 UM TTTSOLUTION 6: 55 333(sub) 15(all), hR( 9, 8) 5.84 5.91 29.20 89.88 90.75 119.68 pr: 292.05, r: 876.16 Peak table: 500(sub) 25(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.41 8.38 8.29 90.53 89.72 90.46 prim: 145.89, red: 583.56 UM TTTSOLUTION 1: 56 390(sub) 22(all), cF( 1,12) 8.41 8.38 8.29 90.53 89.72 90.46 pr: 145.89, r: 583.56 UM TTTSOLUTION 2: 57 293(sub) 22(all), cP( 3,10) 8.38 8.40 8.41 89.33 89.53 89.26 pr: 591.18, r: 591.18 UM TTTSOLUTION 3: 58 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 4: 59 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 5: 60 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 UM TTTSOLUTION 6: 61 333(sub) 15(all), hR( 9, 8) 5.84 5.91 29.20 89.88 90.75 119.68 pr: 292.05, r: 876.16 Peak table: 500(sub) 25(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.41 8.38 8.29 90.53 89.72 90.46 prim: 145.89, red: 583.56 UM TTTSOLUTION 1: 62 390(sub) 22(all), cF( 1,12) 8.41 8.38 8.29 90.53 89.72 90.46 pr: 145.89, r: 583.56 UM TTTSOLUTION 2: 63 293(sub) 22(all), cP( 3,10) 8.38 8.40 8.41 89.33 89.53 89.26 pr: 591.18, r: 591.18 UM TTTSOLUTION 3: 64 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 4: 65 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 5: 66 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 UM TTTSOLUTION 6: 67 333(sub) 15(all), hR( 9, 8) 5.84 5.91 29.20 89.88 90.75 119.68 pr: 292.05, r: 876.16 Peak table: 500(sub) 25(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.41 8.38 8.29 90.53 89.72 90.46 prim: 145.89, red: 583.56 UM TTTSOLUTION 1: 68 390(sub) 22(all), cF( 1,12) 8.41 8.38 8.29 90.53 89.72 90.46 pr: 145.89, r: 583.56 UM TTTSOLUTION 2: 69 293(sub) 22(all), cP( 3,10) 8.38 8.40 8.41 89.33 89.53 89.26 pr: 591.18, r: 591.18 UM TTTSOLUTION 3: 70 287(sub) 22(all), tI(18, 7) 13.29 13.22 8.32 89.32 89.90 90.15 pr: 731.28, r: 1462.56 UM TTTSOLUTION 4: 71 299(sub) 22(all), oP(32, 3) 5.94 10.21 14.46 90.83 90.36 90.17 pr: 876.29, r: 876.29 UM TTTSOLUTION 5: 72 307(sub) 21(all), hP(12, 9) 5.88 5.96 14.54 90.25 90.25 119.55 pr: 443.39, r: 443.39 UM TTTSOLUTION 6: 73 333(sub) 15(all), hR( 9, 8) 5.84 5.91 29.20 89.88 90.75 119.68 pr: 292.05, r: 876.16 Peak table: 500(sub) 25(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.41 8.38 8.29 90.53 89.72 90.46 prim: 145.89, red: 583.56 Make subset: 0.00047 Make T-vectors: 1.25643 Make unit cell: 1.63654 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 24 obs out of 25 (total:25,skipped:0) (96.00%) UB - matrix: -0.159114 -0.039504 -0.068654 ( 0.000199 0.000396 0.001238 ) -0.057887 -0.134892 -0.068654 ( 0.000306 0.000606 0.001896 ) -0.006942 -0.045082 0.107178 ( 0.000313 0.000620 0.001941 ) M - matrix: 0.028716 0.014407 0.014154 ( 0.000073 0.000085 0.000230 ) 0.014407 0.021789 0.007141 ( 0.000085 0.000176 0.000287 ) 0.014154 0.007141 0.020914 ( 0.000230 0.000287 0.000519 ) unit cell: 5.91(3) 5.88(5) 6.01(9) 90.2(9) 120.0(10) 119.8(6) V = 148(3) UB fit with 24 obs out of 25 (total:25,skipped:0) (96.00%) UB - matrix: -0.159111 -0.039506 -0.068656 ( 0.000200 0.000398 0.001244 ) -0.057886 -0.134893 -0.068655 ( 0.000306 0.000607 0.001900 ) -0.006942 -0.045083 0.107178 ( 0.000313 0.000620 0.001940 ) M - matrix: 0.028715 0.014407 0.014154 ( 0.000073 0.000085 0.000231 ) 0.014407 0.021789 0.007142 ( 0.000085 0.000176 0.000287 ) 0.014154 0.007142 0.020914 ( 0.000231 0.000287 0.000520 ) unit cell: 5.91(3) 5.88(5) 6.01(9) 90.2(9) 120.0(10) 119.8(6) V = 148(3) UB fit with 24 obs out of 25 (total:25,skipped:0) (96.00%) UB - matrix: -0.159110 -0.039507 -0.068657 ( 0.000201 0.000398 0.001245 ) -0.057886 -0.134893 -0.068655 ( 0.000306 0.000607 0.001900 ) -0.006942 -0.045083 0.107178 ( 0.000313 0.000620 0.001940 ) M - matrix: 0.028715 0.014407 0.014154 ( 0.000073 0.000085 0.000231 ) 0.014407 0.021789 0.007142 ( 0.000085 0.000176 0.000288 ) 0.014154 0.007142 0.020914 ( 0.000231 0.000288 0.000520 ) unit cell: 5.91(3) 5.88(5) 6.01(9) 90.2(9) 120.0(10) 119.8(6) V = 148(3) Primitive unit cell refinement UB fit with 24 obs out of 25 (total:25,skipped:0) (96.00%) UB - matrix: -0.159114 -0.039504 -0.068654 ( 0.000199 0.000396 0.001238 ) -0.057887 -0.134892 -0.068654 ( 0.000306 0.000606 0.001896 ) -0.006942 -0.045082 0.107178 ( 0.000313 0.000620 0.001941 ) M - matrix: 0.028716 0.014407 0.014154 ( 0.000073 0.000085 0.000230 ) 0.014407 0.021789 0.007141 ( 0.000085 0.000176 0.000287 ) 0.014154 0.007141 0.020914 ( 0.000230 0.000287 0.000519 ) unit cell: 5.91(3) 5.88(5) 6.01(9) 90.2(9) 120.0(10) 119.8(6) V = 148(3) No constraint UB - matrix: 0.016533 0.113512 0.022834 ( 0.000263 0.000749 0.000421 ) 0.112023 0.012351 0.022801 ( 0.000357 0.001017 0.000572 ) 0.080918 0.078104 -0.035635 ( 0.000400 0.001142 0.000642 ) M - matrix: 0.019370 0.009580 0.000048 ( 0.000103 0.000154 0.000085 ) 0.009580 0.019138 0.000090 ( 0.000154 0.000248 0.000086 ) 0.000048 0.000090 0.002311 ( 0.000085 0.000086 0.000056 ) Constraint UB - matrix: 0.016533 0.113512 0.022834 ( 0.000263 0.000749 0.000421 ) 0.112023 0.012351 0.022801 ( 0.000357 0.001017 0.000572 ) 0.080918 0.078104 -0.035635 ( 0.000400 0.001142 0.000642 ) M - matrix: 0.019363 0.009682 0.000000 ( 0.000117 0.000059 0.000000 ) 0.009682 0.019363 0.000000 ( 0.000059 0.000117 0.000000 ) 0.000000 0.000000 0.002331 ( 0.000000 0.000000 0.000044 ) UB fit with 23 obs out of 25 (total:25,skipped:0) (92.00%) unit cell: 5.88(4) 5.91(4) 14.76(13) 90.7(7) 90.0(7) 119.8(8) V = 445(6) unit cell: 5.90(3) 5.90(3) 14.73(14) 90.0 90.0 120.0 V = 445(5) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 13 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:52:50 2018) ******************************************************************************************************* Bravais lattice type: O ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:52:50 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:52:50 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.016533 0.113512 0.022834 ( 0.000263 0.000749 0.000421 ) 0.112023 0.012351 0.022801 ( 0.000357 0.001017 0.000572 ) 0.080918 0.078104 -0.035635 ( 0.000400 0.001142 0.000642 ) M - matrix: 0.019370 0.009580 0.000048 ( 0.000103 0.000154 0.000085 ) 0.009580 0.019138 0.000090 ( 0.000154 0.000248 0.000086 ) 0.000048 0.000090 0.002311 ( 0.000085 0.000086 0.000056 ) unit cell: 5.88(4) 5.91(4) 14.76(13) 90.7(7) 90.0(7) 119.8(8) V = 445(6) unit cell: 5.90(3) 5.90(3) 14.73(14) 90.0 90.0 120.0 V = 445(5) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 0.798 0.798 1.3 0.0 0 0.000 402.0 1 0.740 0.740 2.1 0.0 0 0.000 159.3 All: 2 0.798 0.740 1.7 0.0 0 0.000 240.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 0.798 0.798 1.3 0.0 0 0.000 402.0 2 0.798 0.740 1.7 0.0 0 0.000 240.0 All: 2 0.798 0.740 1.7 0.0 0 0.000 240.0 User settings: From 1000.000 to 0.650 Ang: 2 0.798 0.740 1.7 0.0 0 0.000 240.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 2 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:52:50 2018) ******************************************************************************************************* Average 2D mosaicity: 1.285 1.866 - obtained from 43 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:52:50 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: -3 (hex-c), Friedel couples equivalent: TRUE,absence type: R DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 240.00 e1: 1.29, e2: 1.87, e3: 1.58, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.016491 0.113783 0.022320 0.111741 0.012734 0.022734 0.080715 0.078513 -0.036034 UM S 1.6491132E-002 1.1378289E-001 2.2319802E-002 1.1174126E-001 1.2733761E-002 2.2734437E-002 8.0715258E-002 7.8513220E-002 -3.6033504E-002 "strategy, constraint" direct lattice (a, b, c) = (5.900, 5.900, 14.747), (alpha, beta, gamma) = (90.000, 90.000, 120.000) dd: 53.00 detector rims: for theta 24.93:(11,11) (128,11) (256,11) (384,11) (498,14) (501,256) (498,498) (384,501) (256,501) (128,501) (13,501) (8,256) for theta -24.62:(14,14) (128,11) (256,11) (384,11) (501,11) (504,256) (501,501) (384,501) (256,501) (128,501) (16,498) (11,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 56 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 332 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 380/381, possible completeness: 99.74% # seeds in decision tree: 332 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 -180.00 34.00 112.00 78.00 --- 240.00 2 O 0.00 -24.62 178.00 60.00 -112.00 -55.00 57.00 --- 240.00 3 O 0.00 24.93 -178.00 -90.00 34.00 112.00 78.00 --- 240.00 3 runs, 213.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 -90.00 34.00 97.00 63.00 --- 240.00 2 O 0.00 24.93 -178.00 -180.00 54.00 108.00 54.00 --- 240.00 2 runs, 117.00 deg TIME PREDICTION INFO: suggested exposure time: 44.28, diffraction limit: 0.74 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:53:01 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 90.00 AUTO INFO: 74 peaks in the peak location table 74 peak locations are merged to 38 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 38 unindexed peaks to the CrysAlis peak table (38 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:53:01 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169581! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 279(sub) 32(all), cF( 1,12) 8.36 8.37 8.35 90.48 90.27 90.55 pr: 146.07, r: 584.26 UM TTTSOLUTION 2: 2 212(sub) 23(all), aP(44, 0) 3.09 3.40 3.59 114.91 107.66 99.37 pr: 30.69, r: 30.69 Peak table: 500(sub) 38(all) Best cell: 279 indexed, Niggli cF( 1,12): 8.36 8.37 8.35 90.48 90.27 90.55 prim: 146.07, red: 584.26 UM TTTSOLUTION 1: 3 329(sub) 32(all), cF( 1,12) 8.34 8.33 8.36 90.40 90.13 90.66 pr: 145.25, r: 580.98 UM TTTSOLUTION 2: 4 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 329 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.40 90.13 90.66 prim: 145.25, red: 580.98 UM TTTSOLUTION 1: 5 238(sub) 34(all), mI(10, 2) 6.07 8.37 6.40 89.92 95.30 90.27 pr: 161.70, r: 323.39 UM TTTSOLUTION 2: 6 329(sub) 32(all), cF( 1,12) 8.34 8.33 8.36 90.40 90.13 90.66 pr: 145.25, r: 580.98 UM TTTSOLUTION 3: 7 273(sub) 23(all), hR( 9, 8) 5.93 5.90 28.92 90.47 90.04 120.35 pr: 290.64, r: 871.93 UM TTTSOLUTION 4: 8 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 238 indexed, Niggli mI(10, 2): 6.07 8.37 6.40 89.92 95.30 90.27 prim: 161.70, red: 323.39 UM TTTSOLUTION 1: 9 329(sub) 32(all), cF( 1,12) 8.34 8.33 8.36 90.40 90.13 90.66 pr: 145.25, r: 580.98 UM TTTSOLUTION 2: 10 307(sub) 32(all), cF( 1,12) 8.41 8.42 8.37 90.63 89.80 90.46 pr: 148.16, r: 592.64 UM TTTSOLUTION 3: 11 273(sub) 23(all), hR( 9, 8) 5.93 5.90 28.92 90.47 90.04 120.35 pr: 290.64, r: 871.93 UM TTTSOLUTION 4: 12 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 329 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.40 90.13 90.66 prim: 145.25, red: 580.98 UM TTTSOLUTION 1: 13 376(sub) 32(all), cF( 1,12) 8.37 8.34 8.39 90.00 90.24 90.05 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 14 307(sub) 32(all), cF( 1,12) 8.41 8.42 8.37 90.63 89.80 90.46 pr: 148.16, r: 592.64 UM TTTSOLUTION 3: 15 273(sub) 23(all), hR( 9, 8) 5.93 5.90 28.92 90.47 90.04 120.35 pr: 290.64, r: 871.93 UM TTTSOLUTION 4: 16 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 376 indexed, Niggli cF( 1,12): 8.37 8.34 8.39 90.00 90.24 90.05 prim: 146.33, red: 585.31 UM TTTSOLUTION 1: 17 376(sub) 32(all), cF( 1,12) 8.37 8.34 8.39 90.00 90.24 90.05 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 18 307(sub) 32(all), cF( 1,12) 8.41 8.42 8.37 90.63 89.80 90.46 pr: 148.16, r: 592.64 UM TTTSOLUTION 3: 19 273(sub) 23(all), hR( 9, 8) 5.93 5.90 28.92 90.47 90.04 120.35 pr: 290.64, r: 871.93 UM TTTSOLUTION 4: 20 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 376 indexed, Niggli cF( 1,12): 8.37 8.34 8.39 90.00 90.24 90.05 prim: 146.33, red: 585.31 UM TTTSOLUTION 1: 21 376(sub) 32(all), cF( 1,12) 8.37 8.34 8.39 90.00 90.24 90.05 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 22 307(sub) 32(all), cF( 1,12) 8.41 8.42 8.37 90.63 89.80 90.46 pr: 148.16, r: 592.64 UM TTTSOLUTION 3: 23 273(sub) 23(all), hR( 9, 8) 5.93 5.90 28.92 90.47 90.04 120.35 pr: 290.64, r: 871.93 UM TTTSOLUTION 4: 24 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 376 indexed, Niggli cF( 1,12): 8.37 8.34 8.39 90.00 90.24 90.05 prim: 146.33, red: 585.31 UM TTTSOLUTION 1: 25 376(sub) 32(all), cF( 1,12) 8.37 8.34 8.39 90.00 90.24 90.05 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 26 307(sub) 32(all), cF( 1,12) 8.41 8.42 8.37 90.63 89.80 90.46 pr: 148.16, r: 592.64 UM TTTSOLUTION 3: 27 273(sub) 23(all), hR( 9, 8) 5.93 5.90 28.92 90.47 90.04 120.35 pr: 290.64, r: 871.93 UM TTTSOLUTION 4: 28 264(sub) 17(all), tI(15, 7) 5.91 5.93 25.03 89.67 89.74 89.94 pr: 438.69, r: 877.37 Peak table: 500(sub) 38(all) Best cell: 376 indexed, Niggli cF( 1,12): 8.37 8.34 8.39 90.00 90.24 90.05 prim: 146.33, red: 585.31 Make subset: 0.00023 Make T-vectors: 1.75800 Make unit cell: 1.16015 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 35 obs out of 38 (total:38,skipped:0) (92.11%) UB - matrix: -0.089347 -0.039242 -0.030714 ( 0.000365 0.000217 0.000440 ) 0.010589 -0.134468 0.065696 ( 0.000421 0.000250 0.000508 ) -0.116949 -0.044437 0.154653 ( 0.000520 0.000308 0.000626 ) M - matrix: 0.021772 0.007279 -0.014647 ( 0.000138 0.000075 0.000120 ) 0.007279 0.021596 -0.014501 ( 0.000075 0.000075 0.000091 ) -0.014647 -0.014501 0.029177 ( 0.000120 0.000091 0.000207 ) unit cell: 5.91(2) 5.913(17) 5.89(2) 60.1(4) 59.8(4) 90.0(3) V = 145.0(8) UB fit with 35 obs out of 38 (total:38,skipped:0) (92.11%) UB - matrix: -0.089350 -0.039243 -0.030705 ( 0.000364 0.000216 0.000439 ) 0.010577 -0.134471 0.065722 ( 0.000420 0.000249 0.000506 ) -0.116939 -0.044447 0.154687 ( 0.000516 0.000306 0.000622 ) M - matrix: 0.021770 0.007282 -0.014650 ( 0.000137 0.000075 0.000119 ) 0.007282 0.021598 -0.014508 ( 0.000075 0.000074 0.000091 ) -0.014650 -0.014508 0.029190 ( 0.000119 0.000091 0.000205 ) unit cell: 5.91(2) 5.913(17) 5.89(2) 60.1(4) 59.8(4) 90.0(3) V = 145.0(8) UB fit with 35 obs out of 38 (total:38,skipped:0) (92.11%) UB - matrix: -0.089350 -0.039243 -0.030704 ( 0.000364 0.000216 0.000439 ) 0.010576 -0.134472 0.065725 ( 0.000420 0.000249 0.000506 ) -0.116938 -0.044447 0.154690 ( 0.000516 0.000306 0.000622 ) M - matrix: 0.021770 0.007282 -0.014651 ( 0.000137 0.000075 0.000119 ) 0.007282 0.021598 -0.014509 ( 0.000075 0.000074 0.000091 ) -0.014651 -0.014509 0.029192 ( 0.000119 0.000091 0.000205 ) unit cell: 5.91(2) 5.913(17) 5.89(2) 60.1(4) 59.8(4) 90.0(3) V = 145.0(8) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 35 obs out of 38 (total:38,skipped:0) (92.11%) UB - matrix: -0.089347 -0.039242 -0.030714 ( 0.000365 0.000217 0.000440 ) 0.010589 -0.134468 0.065696 ( 0.000421 0.000250 0.000508 ) -0.116949 -0.044437 0.154653 ( 0.000520 0.000308 0.000626 ) M - matrix: 0.021772 0.007279 -0.014647 ( 0.000138 0.000075 0.000120 ) 0.007279 0.021596 -0.014501 ( 0.000075 0.000075 0.000091 ) -0.014647 -0.014501 0.029177 ( 0.000120 0.000091 0.000207 ) unit cell: 5.91(2) 5.913(17) 5.89(2) 60.1(4) 59.8(4) 90.0(3) V = 145.0(8) No constraint UB - matrix: -0.079605 -0.025107 0.015492 ( 0.000094 0.000173 0.000192 ) -0.028970 0.072712 -0.032969 ( 0.000091 0.000167 0.000185 ) -0.003341 -0.036064 -0.077017 ( 0.000109 0.000201 0.000224 ) M - matrix: 0.007187 0.000013 -0.000021 ( 0.000016 0.000017 0.000019 ) 0.000013 0.007218 -0.000009 ( 0.000017 0.000030 0.000023 ) -0.000021 -0.000009 0.007259 ( 0.000019 0.000023 0.000037 ) Constraint UB - matrix: -0.079605 -0.025107 0.015492 ( 0.000094 0.000173 0.000192 ) -0.028970 0.072712 -0.032969 ( 0.000091 0.000167 0.000185 ) -0.003341 -0.036064 -0.077017 ( 0.000109 0.000201 0.000224 ) M - matrix: 0.007190 0.000000 0.000000 ( 0.000009 0.000000 0.000000 ) 0.000000 0.007190 0.000000 ( 0.000000 0.000009 0.000000 ) 0.000000 0.000000 0.007190 ( 0.000000 0.000000 0.000009 ) UB fit with 32 obs out of 38 (total:38,skipped:0) (84.21%) unit cell: 8.367(11) 8.349(17) 8.33(2) 89.93(18) 89.84(15) 90.10(14) V = 582(2) unit cell: 8.347(5) 8.347(5) 8.347(5) 90.0 90.0 90.0 V = 581.5(6) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 22 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:53:04 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:53:04 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:53:04 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.079605 -0.025107 0.015492 ( 0.000094 0.000173 0.000192 ) -0.028970 0.072712 -0.032969 ( 0.000091 0.000167 0.000185 ) -0.003341 -0.036064 -0.077017 ( 0.000109 0.000201 0.000224 ) M - matrix: 0.007187 0.000013 -0.000021 ( 0.000016 0.000017 0.000019 ) 0.000013 0.007218 -0.000009 ( 0.000017 0.000030 0.000023 ) -0.000021 -0.000009 0.007259 ( 0.000019 0.000023 0.000037 ) unit cell: 8.367(11) 8.349(17) 8.33(2) 89.93(18) 89.84(15) 90.10(14) V = 582(2) unit cell: 8.347(5) 8.347(5) 8.347(5) 90.0 90.0 90.0 V = 581.5(6) Lattice type P used 0 of 4 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 4 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.149 1.149 1.9 0.0 0 0.000 183.0 1 1.139 1.139 1.0 0.0 0 0.000 702.1 1 0.798 0.798 1.2 0.0 0 0.000 435.0 1 0.725 0.725 1.9 0.0 0 0.000 195.7 All: 4 1.149 0.725 1.5 0.0 0 0.000 299.6 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.149 1.149 1.9 0.0 0 0.000 183.0 2 1.149 1.139 1.5 0.0 0 0.000 320.8 3 1.149 0.798 1.4 0.0 0 0.000 353.3 4 1.149 0.725 1.5 0.0 0 0.000 299.6 All: 4 1.149 0.725 1.5 0.0 0 0.000 299.6 To 0.9 Ang: 2 1.149 1.139 1.5 0.0 0 0.000 320.8 To 1.0 Ang: 2 1.149 1.139 1.5 0.0 0 0.000 320.8 User settings: From 1000.000 to 0.650 Ang: 4 1.149 0.725 1.5 0.0 0 0.000 299.6 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:53:04 2018) ******************************************************************************************************* Average 2D mosaicity: 1.327 1.793 - obtained from 56 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:53:04 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 299.60 e1: 1.33, e2: 1.79, e3: 1.56, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.079792 -0.024972 0.015192 -0.029038 0.072780 -0.032881 -0.003349 -0.036066 -0.076872 UM S -7.9792398E-002 -2.4971992E-002 1.5192417E-002 -2.9037816E-002 7.2779502E-002 -3.2881395E-002 -3.3489030E-003 -3.6066335E-002 -7.6871588E-002 "strategy, constraint" direct lattice (a, b, c) = (8.347, 8.347, 8.347), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(11,11) (128,11) (256,11) (384,11) (498,14) (501,256) (498,498) (384,501) (256,501) (128,501) (13,501) (8,256) for theta -24.62:(14,14) (128,11) (256,11) (384,11) (501,11) (504,256) (501,501) (384,501) (256,501) (128,501) (16,498) (11,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 299.60 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 35.00 87.00 52.00 --- 299.60 1 runs, 52.00 deg TIME PREDICTION INFO: suggested exposure time: 46.57, diffraction limit: 0.73 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:53:08 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 90.00 AUTO INFO: 83 peaks in the peak location table 83 peak locations are merged to 42 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 42 unindexed peaks to the CrysAlis peak table (42 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:53:08 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169588! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 326(sub) 35(all), cF( 1,12) 8.34 8.33 8.36 90.32 90.24 90.50 pr: 145.18, r: 580.70 UM TTTSOLUTION 2: 2 260(sub) 32(all), hR( 9, 8) 5.92 5.91 28.94 90.22 90.01 120.08 pr: 291.82, r: 875.46 UM TTTSOLUTION 3: 3 234(sub) 30(all), mI(27, 2) 14.53 5.92 17.72 90.20 105.72 90.06 pr: 733.73, r: 1467.46 UM TTTSOLUTION 4: 4 230(sub) 30(all), mI(39, 2) 11.85 8.38 18.65 89.91 108.43 90.06 pr: 878.10, r: 1756.20 UM TTTSOLUTION 5: 5 283(sub) 26(all), tI(15, 7) 5.91 5.92 25.11 89.97 89.97 90.07 pr: 439.09, r: 878.18 Peak table: 500(sub) 42(all) Best cell: 326 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.32 90.24 90.50 prim: 145.18, red: 580.70 UM TTTSOLUTION 1: 6 326(sub) 35(all), cF( 1,12) 8.34 8.33 8.36 90.32 90.24 90.50 pr: 145.18, r: 580.70 UM TTTSOLUTION 2: 7 260(sub) 32(all), hR( 9, 8) 5.92 5.91 28.94 90.22 90.01 120.08 pr: 291.82, r: 875.46 UM TTTSOLUTION 3: 8 234(sub) 30(all), mI(27, 2) 14.53 5.92 17.72 90.20 105.72 90.06 pr: 733.73, r: 1467.46 UM TTTSOLUTION 4: 9 230(sub) 30(all), mI(39, 2) 11.85 8.38 18.65 89.91 108.43 90.06 pr: 878.10, r: 1756.20 UM TTTSOLUTION 5: 10 283(sub) 26(all), tI(15, 7) 5.91 5.92 25.11 89.97 89.97 90.07 pr: 439.09, r: 878.18 Peak table: 500(sub) 42(all) Best cell: 326 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.32 90.24 90.50 prim: 145.18, red: 580.70 UM TTTSOLUTION 1: 11 326(sub) 35(all), cF( 1,12) 8.34 8.33 8.36 90.32 90.24 90.50 pr: 145.18, r: 580.70 UM TTTSOLUTION 2: 12 257(sub) 35(all), tI(15, 7) 8.36 8.37 16.71 89.89 89.89 90.21 pr: 585.08, r: 1170.15 UM TTTSOLUTION 3: 13 287(sub) 34(all), hR( 9, 8) 5.91 5.95 29.02 90.01 89.99 120.00 pr: 294.63, r: 883.88 UM TTTSOLUTION 4: 14 264(sub) 32(all), tI(18, 7) 13.23 13.21 8.38 89.80 89.97 90.16 pr: 732.30, r: 1464.60 UM TTTSOLUTION 5: 15 268(sub) 30(all), mC(39, 2) 18.67 8.37 13.22 90.17 98.01 89.73 pr: 1022.98, r: 2045.95 UM TTTSOLUTION 6: 16 246(sub) 28(all), oC(36, 4) 8.35 25.05 8.36 90.28 90.32 90.22 pr: 874.94, r: 1749.88 UM TTTSOLUTION 7: 17 283(sub) 26(all), tI(15, 7) 5.91 5.92 25.11 89.97 89.97 90.07 pr: 439.09, r: 878.18 Peak table: 500(sub) 42(all) Best cell: 326 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.32 90.24 90.50 prim: 145.18, red: 580.70 UM TTTSOLUTION 1: 18 326(sub) 35(all), cF( 1,12) 8.34 8.33 8.36 90.32 90.24 90.50 pr: 145.18, r: 580.70 UM TTTSOLUTION 2: 19 257(sub) 35(all), tI(15, 7) 8.36 8.37 16.71 89.89 89.89 90.21 pr: 585.08, r: 1170.15 UM TTTSOLUTION 3: 20 287(sub) 34(all), hR( 9, 8) 5.91 5.95 29.02 90.01 89.99 120.00 pr: 294.63, r: 883.88 UM TTTSOLUTION 4: 21 264(sub) 32(all), tI(18, 7) 13.23 13.21 8.38 89.80 89.97 90.16 pr: 732.30, r: 1464.60 UM TTTSOLUTION 5: 22 268(sub) 30(all), mC(39, 2) 18.67 8.37 13.22 90.17 98.01 89.73 pr: 1022.98, r: 2045.95 UM TTTSOLUTION 6: 23 246(sub) 28(all), oC(36, 4) 8.35 25.05 8.36 90.28 90.32 90.22 pr: 874.94, r: 1749.88 UM TTTSOLUTION 7: 24 283(sub) 26(all), tI(15, 7) 5.91 5.92 25.11 89.97 89.97 90.07 pr: 439.09, r: 878.18 Peak table: 500(sub) 42(all) Best cell: 326 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.32 90.24 90.50 prim: 145.18, red: 580.70 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 25 326(sub) 35(all), cF( 1,12) 8.34 8.33 8.36 90.32 90.24 90.50 pr: 145.18, r: 580.70 UM TTTSOLUTION 2: 26 257(sub) 35(all), tI(15, 7) 8.36 8.37 16.71 89.89 89.89 90.21 pr: 585.08, r: 1170.15 UM TTTSOLUTION 3: 27 287(sub) 34(all), hR( 9, 8) 5.91 5.95 29.02 90.01 89.99 120.00 pr: 294.63, r: 883.88 UM TTTSOLUTION 4: 28 264(sub) 32(all), tI(18, 7) 13.23 13.21 8.38 89.80 89.97 90.16 pr: 732.30, r: 1464.60 UM TTTSOLUTION 5: 29 268(sub) 30(all), mC(39, 2) 18.67 8.37 13.22 90.17 98.01 89.73 pr: 1022.98, r: 2045.95 UM TTTSOLUTION 6: 30 246(sub) 28(all), oC(36, 4) 8.35 25.05 8.36 90.28 90.32 90.22 pr: 874.94, r: 1749.88 UM TTTSOLUTION 7: 31 283(sub) 26(all), tI(15, 7) 5.91 5.92 25.11 89.97 89.97 90.07 pr: 439.09, r: 878.18 Peak table: 500(sub) 42(all) Best cell: 326 indexed, Niggli cF( 1,12): 8.34 8.33 8.36 90.32 90.24 90.50 prim: 145.18, red: 580.70 UM TTTSOLUTION 1: 32 388(sub) 36(all), cF( 1,12) 8.39 8.37 8.35 89.93 90.04 90.13 pr: 146.78, r: 587.11 UM TTTSOLUTION 2: 33 326(sub) 33(all), hR( 9, 8) 5.92 5.94 28.98 90.25 90.12 119.77 pr: 294.99, r: 884.97 UM TTTSOLUTION 3: 34 283(sub) 26(all), tI(15, 7) 5.91 5.92 25.11 89.97 89.97 90.07 pr: 439.09, r: 878.18 Peak table: 500(sub) 42(all) Best cell: 388 indexed, Niggli cF( 1,12): 8.39 8.37 8.35 89.93 90.04 90.13 prim: 146.78, red: 587.11 UM TTTSOLUTION 1: 35 388(sub) 36(all), cF( 1,12) 8.39 8.37 8.35 89.93 90.04 90.13 pr: 146.78, r: 587.11 UM TTTSOLUTION 2: 36 326(sub) 33(all), hR( 9, 8) 5.92 5.94 28.98 90.25 90.12 119.77 pr: 294.99, r: 884.97 Peak table: 500(sub) 42(all) Best cell: 388 indexed, Niggli cF( 1,12): 8.39 8.37 8.35 89.93 90.04 90.13 prim: 146.78, red: 587.11 UM TTTSOLUTION 1: 37 388(sub) 36(all), cF( 1,12) 8.39 8.37 8.35 89.93 90.04 90.13 pr: 146.78, r: 587.11 UM TTTSOLUTION 2: 38 326(sub) 33(all), hR( 9, 8) 5.92 5.94 28.98 90.25 90.12 119.77 pr: 294.99, r: 884.97 Peak table: 500(sub) 42(all) Best cell: 388 indexed, Niggli cF( 1,12): 8.39 8.37 8.35 89.93 90.04 90.13 prim: 146.78, red: 587.11 UM TTTSOLUTION 1: 39 388(sub) 36(all), cF( 1,12) 8.39 8.37 8.35 89.93 90.04 90.13 pr: 146.78, r: 587.11 UM TTTSOLUTION 2: 40 326(sub) 33(all), hR( 9, 8) 5.92 5.94 28.98 90.25 90.12 119.77 pr: 294.99, r: 884.97 Peak table: 500(sub) 42(all) Best cell: 388 indexed, Niggli cF( 1,12): 8.39 8.37 8.35 89.93 90.04 90.13 prim: 146.78, red: 587.11 Make subset: 0.00045 Make T-vectors: 2.25062 Make unit cell: 1.41926 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 39 obs out of 42 (total:42,skipped:0) (92.86%) UB - matrix: 0.119933 -0.039352 0.030504 ( 0.000280 0.000215 0.000451 ) -0.076064 -0.134257 -0.065021 ( 0.000360 0.000276 0.000580 ) -0.037391 -0.044004 -0.153812 ( 0.000359 0.000276 0.000579 ) M - matrix: 0.021568 0.007138 0.014355 ( 0.000091 0.000063 0.000095 ) 0.007138 0.021510 0.014297 ( 0.000063 0.000080 0.000096 ) 0.014355 0.014297 0.028816 ( 0.000095 0.000096 0.000195 ) unit cell: 5.907(15) 5.908(17) 5.89(3) 119.8(4) 119.9(4) 90.1(2) V = 145.8(8) UB fit with 40 obs out of 42 (total:42,skipped:0) (95.24%) UB - matrix: 0.119956 -0.039306 0.030621 ( 0.000252 0.000195 0.000430 ) -0.076144 -0.134388 -0.065269 ( 0.000291 0.000226 0.000498 ) -0.037628 -0.044335 -0.154371 ( 0.000329 0.000255 0.000562 ) M - matrix: 0.021603 0.007186 0.014452 ( 0.000079 0.000053 0.000087 ) 0.007186 0.021571 0.014412 ( 0.000053 0.000067 0.000085 ) 0.014452 0.014412 0.029028 ( 0.000087 0.000085 0.000187 ) unit cell: 5.909(14) 5.908(14) 5.88(2) 119.9(3) 120.0(3) 90.04(19) V = 145.3(8) UB fit with 40 obs out of 42 (total:42,skipped:0) (95.24%) UB - matrix: 0.119954 -0.039306 0.030620 ( 0.000252 0.000195 0.000430 ) -0.076143 -0.134388 -0.065268 ( 0.000292 0.000226 0.000499 ) -0.037628 -0.044335 -0.154370 ( 0.000329 0.000255 0.000562 ) M - matrix: 0.021603 0.007186 0.014451 ( 0.000079 0.000053 0.000087 ) 0.007186 0.021571 0.014412 ( 0.000053 0.000067 0.000085 ) 0.014451 0.014412 0.029028 ( 0.000087 0.000085 0.000187 ) unit cell: 5.909(14) 5.908(14) 5.88(2) 119.9(3) 120.0(3) 90.04(19) V = 145.3(8) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 39 obs out of 42 (total:42,skipped:0) (92.86%) UB - matrix: 0.119933 -0.039352 0.030504 ( 0.000280 0.000215 0.000451 ) -0.076064 -0.134257 -0.065021 ( 0.000360 0.000276 0.000580 ) -0.037391 -0.044004 -0.153812 ( 0.000359 0.000276 0.000579 ) M - matrix: 0.021568 0.007138 0.014355 ( 0.000091 0.000063 0.000095 ) 0.007138 0.021510 0.014297 ( 0.000063 0.000080 0.000096 ) 0.014355 0.014297 0.028816 ( 0.000095 0.000096 0.000195 ) unit cell: 5.907(15) 5.908(17) 5.89(3) 119.8(4) 119.9(4) 90.1(2) V = 145.8(8) No constraint UB - matrix: 0.025119 -0.015433 -0.079589 ( 0.000178 0.000195 0.000097 ) -0.072799 0.032692 -0.028998 ( 0.000161 0.000176 0.000088 ) 0.036207 0.076854 -0.003301 ( 0.000188 0.000205 0.000103 ) M - matrix: 0.007242 0.000015 -0.000008 ( 0.000029 0.000022 0.000017 ) 0.000015 0.007214 0.000027 ( 0.000022 0.000034 0.000018 ) -0.000008 0.000027 0.007186 ( 0.000017 0.000018 0.000016 ) Constraint UB - matrix: 0.025119 -0.015433 -0.079589 ( 0.000178 0.000195 0.000097 ) -0.072799 0.032692 -0.028998 ( 0.000161 0.000176 0.000088 ) 0.036207 0.076854 -0.003301 ( 0.000188 0.000205 0.000103 ) M - matrix: 0.007184 0.000000 0.000000 ( 0.000009 0.000000 0.000000 ) 0.000000 0.007184 0.000000 ( 0.000000 0.000009 0.000000 ) 0.000000 0.000000 0.007184 ( 0.000000 0.000000 0.000009 ) UB fit with 37 obs out of 42 (total:42,skipped:0) (88.10%) unit cell: 8.335(16) 8.351(19) 8.367(12) 90.21(15) 89.94(14) 90.12(17) V = 582(2) unit cell: 8.351(5) 8.351(5) 8.351(5) 90.0 90.0 90.0 V = 582.4(6) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 23 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:53:12 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:53:12 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:53:12 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.025119 -0.015433 -0.079589 ( 0.000178 0.000195 0.000097 ) -0.072799 0.032692 -0.028998 ( 0.000161 0.000176 0.000088 ) 0.036207 0.076854 -0.003301 ( 0.000188 0.000205 0.000103 ) M - matrix: 0.007242 0.000015 -0.000008 ( 0.000029 0.000022 0.000017 ) 0.000015 0.007214 0.000027 ( 0.000022 0.000034 0.000018 ) -0.000008 0.000027 0.007186 ( 0.000017 0.000018 0.000016 ) unit cell: 8.335(16) 8.351(19) 8.367(12) 90.21(15) 89.94(14) 90.12(17) V = 582(2) unit cell: 8.351(5) 8.351(5) 8.351(5) 90.0 90.0 90.0 V = 582.4(6) Lattice type P used 0 of 4 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 4 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.639 1.639 0.7 0.0 0 0.000 1352.5 1 1.149 1.149 1.9 0.0 0 0.000 183.0 1 1.139 1.139 1.0 0.0 0 0.000 702.1 1 0.799 0.799 1.2 0.0 0 0.000 435.0 All: 4 1.639 0.799 1.2 0.0 0 0.000 458.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.639 1.639 0.7 0.0 0 0.000 1352.5 2 1.639 1.149 1.3 0.0 0 0.000 391.2 3 1.639 1.139 1.2 0.0 0 0.000 466.8 4 1.639 0.799 1.2 0.0 0 0.000 458.5 All: 4 1.639 0.799 1.2 0.0 0 0.000 458.5 To 0.9 Ang: 3 1.639 1.139 1.2 0.0 0 0.000 466.8 To 1.0 Ang: 3 1.639 1.139 1.2 0.0 0 0.000 466.8 User settings: From 1000.000 to 0.650 Ang: 4 1.639 0.799 1.2 0.0 0 0.000 458.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:53:12 2018) ******************************************************************************************************* Average 2D mosaicity: 1.353 1.706 - obtained from 67 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:53:13 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.35, e2: 1.71, e3: 1.53, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.025071 -0.015485 -0.079658 -0.072658 0.032844 -0.029253 0.036137 0.076780 -0.003552 UM S 2.5070798E-002 -1.5485113E-002 -7.9657786E-002 -7.2658391E-002 3.2844157E-002 -2.9252625E-002 3.6137374E-002 7.6780004E-002 -3.5521221E-003 "strategy, constraint" direct lattice (a, b, c) = (8.351, 8.351, 8.351), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(11,11) (128,11) (256,11) (384,11) (499,13) (501,256) (499,499) (384,501) (256,501) (128,501) (13,501) (7,256) for theta -24.62:(13,13) (128,11) (256,11) (384,11) (501,11) (505,256) (501,501) (384,501) (256,501) (128,501) (15,499) (11,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 400.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- 400.00 1 runs, 51.00 deg TIME PREDICTION INFO: suggested exposure time: 68.34, diffraction limit: 0.80 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:53:15 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 90.00 AUTO INFO: 92 peaks in the peak location table 92 peak locations are merged to 45 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 45 unindexed peaks to the CrysAlis peak table (45 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:53:15 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169595! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 377(sub) 40(all), cF( 1,12) 8.39 8.37 8.36 89.99 90.07 89.97 pr: 146.71, r: 586.84 UM TTTSOLUTION 2: 2 329(sub) 37(all), oI(42, 4) 5.92 8.38 17.79 90.14 90.18 89.91 pr: 441.21, r: 882.42 UM TTTSOLUTION 3: 3 313(sub) 35(all), hR( 9, 8) 5.91 5.91 29.03 89.98 90.09 120.00 pr: 293.07, r: 879.21 Peak table: 500(sub) 45(all) Best cell: 377 indexed, Niggli cF( 1,12): 8.39 8.37 8.36 89.99 90.07 89.97 prim: 146.71, red: 586.84 UM TTTSOLUTION 1: 4 377(sub) 40(all), cF( 1,12) 8.39 8.37 8.36 89.99 90.07 89.97 pr: 146.71, r: 586.84 UM TTTSOLUTION 2: 5 329(sub) 37(all), oI(42, 4) 5.92 8.38 17.79 90.14 90.18 89.91 pr: 441.21, r: 882.42 UM TTTSOLUTION 3: 6 313(sub) 35(all), hR( 9, 8) 5.91 5.91 29.03 89.98 90.09 120.00 pr: 293.07, r: 879.21 Peak table: 500(sub) 45(all) Best cell: 377 indexed, Niggli cF( 1,12): 8.39 8.37 8.36 89.99 90.07 89.97 prim: 146.71, red: 586.84 UM TTTSOLUTION 1: 7 377(sub) 40(all), cF( 1,12) 8.39 8.37 8.36 89.99 90.07 89.97 pr: 146.71, r: 586.84 UM TTTSOLUTION 2: 8 329(sub) 37(all), oI(42, 4) 5.92 8.38 17.79 90.14 90.18 89.91 pr: 441.21, r: 882.42 UM TTTSOLUTION 3: 9 356(sub) 36(all), hR( 9, 8) 5.91 5.92 29.02 90.05 90.04 119.97 pr: 293.22, r: 879.66 UM TTTSOLUTION 4: 10 285(sub) 36(all), tI(18, 7) 13.24 13.25 8.37 89.85 89.92 89.99 pr: 734.17, r: 1468.35 UM TTTSOLUTION 5: 11 280(sub) 34(all), mC(25, 2) 10.26 17.77 10.25 90.13 109.53 89.95 pr: 881.19, r: 1762.37 Peak table: 500(sub) 45(all) Best cell: 377 indexed, Niggli cF( 1,12): 8.39 8.37 8.36 89.99 90.07 89.97 prim: 146.71, red: 586.84 UM TTTSOLUTION 1: 12 377(sub) 40(all), cF( 1,12) 8.39 8.37 8.36 89.99 90.07 89.97 pr: 146.71, r: 586.84 UM TTTSOLUTION 2: 13 329(sub) 37(all), oI(42, 4) 5.92 8.38 17.79 90.14 90.18 89.91 pr: 441.21, r: 882.42 UM TTTSOLUTION 3: 14 356(sub) 36(all), hR( 9, 8) 5.91 5.92 29.02 90.05 90.04 119.97 pr: 293.22, r: 879.66 UM TTTSOLUTION 4: 15 285(sub) 36(all), tI(18, 7) 13.24 13.25 8.37 89.85 89.92 89.99 pr: 734.17, r: 1468.35 UM TTTSOLUTION 5: 16 280(sub) 34(all), mC(25, 2) 10.26 17.77 10.25 90.13 109.53 89.95 pr: 881.19, r: 1762.37 Peak table: 500(sub) 45(all) Best cell: 377 indexed, Niggli cF( 1,12): 8.39 8.37 8.36 89.99 90.07 89.97 prim: 146.71, red: 586.84 Make subset: 0.00023 Make T-vectors: 0.99752 Make unit cell: 0.63010 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 43 obs out of 45 (total:45,skipped:0) (95.56%) UB - matrix: 0.089425 0.039313 -0.030518 ( 0.000307 0.000172 0.000386 ) -0.010747 0.134382 0.065429 ( 0.000350 0.000197 0.000441 ) 0.116559 0.044329 0.154245 ( 0.000391 0.000220 0.000492 ) M - matrix: 0.021698 0.007238 0.014546 ( 0.000107 0.000060 0.000094 ) 0.007238 0.021569 0.014430 ( 0.000060 0.000058 0.000075 ) 0.014546 0.014430 0.029004 ( 0.000094 0.000075 0.000164 ) unit cell: 5.91(2) 5.913(14) 5.90(2) 119.9(3) 120.2(3) 90.0(2) V = 145.6(7) UB fit with 43 obs out of 45 (total:45,skipped:0) (95.56%) UB - matrix: 0.089426 0.039313 -0.030519 ( 0.000307 0.000173 0.000387 ) -0.010748 0.134382 0.065430 ( 0.000349 0.000196 0.000439 ) 0.116557 0.044330 0.154247 ( 0.000390 0.000219 0.000491 ) M - matrix: 0.021698 0.007238 0.014546 ( 0.000106 0.000059 0.000093 ) 0.007238 0.021569 0.014431 ( 0.000059 0.000058 0.000074 ) 0.014546 0.014431 0.029005 ( 0.000093 0.000074 0.000164 ) unit cell: 5.91(2) 5.913(14) 5.90(2) 119.9(3) 120.2(3) 90.0(2) V = 145.5(7) UB fit with 43 obs out of 45 (total:45,skipped:0) (95.56%) UB - matrix: 0.089426 0.039313 -0.030520 ( 0.000307 0.000173 0.000387 ) -0.010748 0.134382 0.065431 ( 0.000349 0.000196 0.000439 ) 0.116557 0.044330 0.154247 ( 0.000390 0.000219 0.000491 ) M - matrix: 0.021698 0.007238 0.014546 ( 0.000106 0.000059 0.000093 ) 0.007238 0.021569 0.014431 ( 0.000059 0.000058 0.000074 ) 0.014546 0.014431 0.029005 ( 0.000093 0.000074 0.000164 ) unit cell: 5.91(2) 5.913(14) 5.90(2) 119.9(3) 120.2(3) 90.0(2) V = 145.5(7) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 43 obs out of 45 (total:45,skipped:0) (95.56%) UB - matrix: 0.089425 0.039313 -0.030518 ( 0.000307 0.000172 0.000386 ) -0.010747 0.134382 0.065429 ( 0.000350 0.000197 0.000441 ) 0.116559 0.044329 0.154245 ( 0.000391 0.000220 0.000492 ) M - matrix: 0.021698 0.007238 0.014546 ( 0.000107 0.000060 0.000094 ) 0.007238 0.021569 0.014430 ( 0.000060 0.000058 0.000075 ) 0.014546 0.014430 0.029004 ( 0.000094 0.000075 0.000164 ) unit cell: 5.91(2) 5.913(14) 5.90(2) 119.9(3) 120.2(3) 90.0(2) V = 145.6(7) No constraint UB - matrix: -0.079564 -0.025064 0.015392 ( 0.000089 0.000145 0.000181 ) -0.029031 0.072724 -0.032717 ( 0.000086 0.000140 0.000174 ) -0.003282 -0.036121 -0.076877 ( 0.000094 0.000153 0.000191 ) M - matrix: 0.007184 0.000001 -0.000023 ( 0.000015 0.000014 0.000017 ) 0.000001 0.007222 0.000012 ( 0.000014 0.000024 0.000020 ) -0.000023 0.000012 0.007217 ( 0.000017 0.000020 0.000032 ) Constraint UB - matrix: -0.079564 -0.025064 0.015392 ( 0.000089 0.000145 0.000181 ) -0.029031 0.072724 -0.032717 ( 0.000086 0.000140 0.000174 ) -0.003282 -0.036121 -0.076877 ( 0.000094 0.000153 0.000191 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000007 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000007 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000007 ) UB fit with 40 obs out of 45 (total:45,skipped:0) (88.89%) unit cell: 8.369(10) 8.347(14) 8.349(17) 90.09(15) 89.82(14) 90.01(12) V = 583(2) unit cell: 8.355(4) 8.355(4) 8.355(4) 90.0 90.0 90.0 V = 583.2(5) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 22 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:53:17 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:53:17 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:53:17 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.079564 -0.025064 0.015392 ( 0.000089 0.000145 0.000181 ) -0.029031 0.072724 -0.032717 ( 0.000086 0.000140 0.000174 ) -0.003282 -0.036121 -0.076877 ( 0.000094 0.000153 0.000191 ) M - matrix: 0.007184 0.000001 -0.000023 ( 0.000015 0.000014 0.000017 ) 0.000001 0.007222 0.000012 ( 0.000014 0.000024 0.000020 ) -0.000023 0.000012 0.007217 ( 0.000017 0.000020 0.000032 ) unit cell: 8.369(10) 8.347(14) 8.349(17) 90.09(15) 89.82(14) 90.01(12) V = 583(2) unit cell: 8.355(4) 8.355(4) 8.355(4) 90.0 90.0 90.0 V = 583.2(5) Lattice type P used 0 of 4 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 4 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.640 1.640 0.7 0.0 0 0.000 1352.5 1 1.149 1.149 1.9 0.0 0 0.000 183.0 1 1.139 1.139 1.0 0.0 0 0.000 702.1 1 0.798 0.798 1.2 0.0 0 0.000 435.0 All: 4 1.640 0.798 1.2 0.0 0 0.000 458.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.640 1.640 0.7 0.0 0 0.000 1352.5 2 1.640 1.149 1.3 0.0 0 0.000 391.2 3 1.640 1.139 1.2 0.0 0 0.000 466.8 4 1.640 0.798 1.2 0.0 0 0.000 458.5 All: 4 1.640 0.798 1.2 0.0 0 0.000 458.5 To 0.9 Ang: 3 1.640 1.139 1.2 0.0 0 0.000 466.8 To 1.0 Ang: 3 1.640 1.139 1.2 0.0 0 0.000 466.8 User settings: From 1000.000 to 0.650 Ang: 4 1.640 0.798 1.2 0.0 0 0.000 458.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:53:17 2018) ******************************************************************************************************* Average 2D mosaicity: 1.379 1.596 - obtained from 77 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:53:17 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.38, e2: 1.60, e3: 1.49, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.079695 -0.025023 0.015173 -0.029079 0.072659 -0.032904 -0.003288 -0.036085 -0.076777 UM S -7.9694758E-002 -2.5023319E-002 1.5173201E-002 -2.9078940E-002 7.2659335E-002 -3.2904154E-002 -3.2875214E-003 -3.6084645E-002 -7.6777195E-002 "strategy, constraint" direct lattice (a, b, c) = (8.355, 8.355, 8.355), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(10,10) (128,10) (256,10) (384,10) (499,13) (502,256) (499,499) (384,502) (256,502) (128,502) (12,502) (7,256) for theta -24.62:(13,13) (128,10) (256,10) (384,10) (502,10) (505,256) (502,502) (384,502) (256,502) (128,502) (15,499) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 38.00 -30.00 0.00 99.00 99.00 --- 400.00 1 runs, 99.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 38.00 -30.00 1.00 52.00 51.00 --- 400.00 1 runs, 51.00 deg TIME PREDICTION INFO: suggested exposure time: 66.55, diffraction limit: 0.80 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:53:22 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 90.00 AUTO INFO: 118 peaks in the peak location table 118 peak locations are merged to 52 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 52 unindexed peaks to the CrysAlis peak table (52 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:53:22 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169602! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 326(sub) 47(all), cF( 1,12) 8.36 8.39 8.38 89.94 89.94 90.07 pr: 146.89, r: 587.58 UM TTTSOLUTION 2: 2 283(sub) 49(all), hP(12, 9) 5.91 5.92 14.52 90.06 89.76 119.82 pr: 440.19, r: 440.19 UM TTTSOLUTION 3: 3 303(sub) 41(all), hR( 9, 8) 5.89 5.92 29.01 89.79 90.19 120.08 pr: 292.00, r: 876.01 UM TTTSOLUTION 4: 4 260(sub) 39(all), mC(39, 2) 18.69 8.36 11.84 90.00 108.30 89.87 pr: 878.32, r: 1756.63 UM TTTSOLUTION 5: 5 257(sub) 35(all), mC(39, 2) 18.67 8.36 17.78 89.96 108.28 89.77 pr: 1317.86, r: 2635.71 UM TTTSOLUTION 6: 6 230(sub) 35(all), mI(37, 2) 11.85 8.37 41.91 89.75 97.88 89.97 pr: 2058.55, r: 4117.09 Peak table: 500(sub) 52(all) Best cell: 326 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 89.94 89.94 90.07 prim: 146.89, red: 587.58 UM TTTSOLUTION 1: 7 366(sub) 47(all), cF( 1,12) 8.36 8.37 8.39 90.12 90.03 90.14 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 8 283(sub) 49(all), hP(12, 9) 5.91 5.92 14.52 90.06 89.76 119.82 pr: 440.19, r: 440.19 UM TTTSOLUTION 3: 9 267(sub) 42(all), oP(32, 3) 5.93 8.36 17.76 90.12 90.05 90.07 pr: 880.16, r: 880.16 UM TTTSOLUTION 4: 10 303(sub) 41(all), hR( 9, 8) 5.89 5.92 29.01 89.79 90.19 120.08 pr: 292.00, r: 876.01 UM TTTSOLUTION 5: 11 257(sub) 35(all), mC(39, 2) 18.67 8.36 17.78 89.96 108.28 89.77 pr: 1317.86, r: 2635.71 UM TTTSOLUTION 6: 12 264(sub) 35(all), mC(14, 2) 10.28 17.71 19.66 89.83 99.83 89.96 pr: 1762.61, r: 3525.23 Peak table: 500(sub) 52(all) Best cell: 366 indexed, Niggli cF( 1,12): 8.36 8.37 8.39 90.12 90.03 90.14 prim: 146.81, red: 587.23 UM TTTSOLUTION 1: 13 366(sub) 47(all), cF( 1,12) 8.36 8.37 8.39 90.12 90.03 90.14 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 14 283(sub) 49(all), hP(12, 9) 5.91 5.92 14.52 90.06 89.76 119.82 pr: 440.19, r: 440.19 UM TTTSOLUTION 3: 15 274(sub) 42(all), tI(18, 7) 13.22 13.24 8.37 89.79 90.05 90.19 pr: 731.99, r: 1463.97 UM TTTSOLUTION 4: 16 267(sub) 42(all), oP(32, 3) 5.93 8.36 17.76 90.12 90.05 90.07 pr: 880.16, r: 880.16 UM TTTSOLUTION 5: 17 303(sub) 41(all), hR( 9, 8) 5.89 5.92 29.01 89.79 90.19 120.08 pr: 292.00, r: 876.01 UM TTTSOLUTION 6: 18 275(sub) 38(all), hR( 4, 8) 15.61 15.67 14.49 90.05 90.01 119.78 pr: 1025.94, r: 3077.82 UM TTTSOLUTION 7: 19 257(sub) 35(all), mC(39, 2) 18.67 8.36 17.78 89.96 108.28 89.77 pr: 1317.86, r: 2635.71 Peak table: 500(sub) 52(all) Best cell: 366 indexed, Niggli cF( 1,12): 8.36 8.37 8.39 90.12 90.03 90.14 prim: 146.81, red: 587.23 UM TTTSOLUTION 1: 20 366(sub) 47(all), cF( 1,12) 8.36 8.37 8.39 90.12 90.03 90.14 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 21 283(sub) 49(all), hP(12, 9) 5.91 5.92 14.52 90.06 89.76 119.82 pr: 440.19, r: 440.19 UM TTTSOLUTION 3: 22 274(sub) 42(all), tI(18, 7) 13.22 13.24 8.37 89.79 90.05 90.19 pr: 731.99, r: 1463.97 UM TTTSOLUTION 4: 23 267(sub) 42(all), oP(32, 3) 5.93 8.36 17.76 90.12 90.05 90.07 pr: 880.16, r: 880.16 UM TTTSOLUTION 5: 24 303(sub) 41(all), hR( 9, 8) 5.89 5.92 29.01 89.79 90.19 120.08 pr: 292.00, r: 876.01 UM TTTSOLUTION 6: 25 275(sub) 38(all), hR( 4, 8) 15.61 15.67 14.49 90.05 90.01 119.78 pr: 1025.94, r: 3077.82 UM TTTSOLUTION 7: 26 257(sub) 35(all), mC(39, 2) 18.67 8.36 17.78 89.96 108.28 89.77 pr: 1317.86, r: 2635.71 Peak table: 500(sub) 52(all) Best cell: 366 indexed, Niggli cF( 1,12): 8.36 8.37 8.39 90.12 90.03 90.14 prim: 146.81, red: 587.23 UM TTTSOLUTION 1: 27 366(sub) 47(all), cF( 1,12) 8.36 8.37 8.39 90.12 90.03 90.14 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 28 283(sub) 49(all), hP(12, 9) 5.91 5.92 14.52 90.06 89.76 119.82 pr: 440.19, r: 440.19 UM TTTSOLUTION 3: 29 274(sub) 42(all), tI(18, 7) 13.22 13.24 8.37 89.79 90.05 90.19 pr: 731.99, r: 1463.97 UM TTTSOLUTION 4: 30 267(sub) 42(all), oP(32, 3) 5.93 8.36 17.76 90.12 90.05 90.07 pr: 880.16, r: 880.16 UM TTTSOLUTION 5: 31 303(sub) 41(all), hR( 9, 8) 5.89 5.92 29.01 89.79 90.19 120.08 pr: 292.00, r: 876.01 UM TTTSOLUTION 6: 32 275(sub) 38(all), hR( 4, 8) 15.61 15.67 14.49 90.05 90.01 119.78 pr: 1025.94, r: 3077.82 UM TTTSOLUTION 7: 33 257(sub) 35(all), mC(39, 2) 18.67 8.36 17.78 89.96 108.28 89.77 pr: 1317.86, r: 2635.71 Peak table: 500(sub) 52(all) Best cell: 366 indexed, Niggli cF( 1,12): 8.36 8.37 8.39 90.12 90.03 90.14 prim: 146.81, red: 587.23 Make subset: 0.00023 Make T-vectors: 1.31607 Make unit cell: 0.80510 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 49 obs out of 52 (total:52,skipped:0) (94.23%) UB - matrix: 0.119782 0.039353 -0.069838 ( 0.000194 0.000161 0.000278 ) -0.075982 0.134138 -0.069371 ( 0.000218 0.000181 0.000312 ) -0.037687 0.044335 0.109703 ( 0.000213 0.000177 0.000305 ) M - matrix: 0.021541 -0.007149 -0.007229 ( 0.000059 0.000040 0.000053 ) -0.007149 0.021507 -0.007190 ( 0.000040 0.000053 0.000052 ) -0.007229 -0.007190 0.021724 ( 0.000053 0.000052 0.000089 ) unit cell: 5.916(10) 5.917(12) 5.892(15) 60.1(2) 60.0(2) 60.1(2) V = 146.0(5) UB fit with 49 obs out of 52 (total:52,skipped:0) (94.23%) UB - matrix: 0.119773 0.039357 -0.069829 ( 0.000193 0.000161 0.000278 ) -0.075986 0.134154 -0.069359 ( 0.000216 0.000180 0.000309 ) -0.037687 0.044340 0.109706 ( 0.000214 0.000178 0.000307 ) M - matrix: 0.021540 -0.007151 -0.007228 ( 0.000059 0.000040 0.000052 ) -0.007151 0.021512 -0.007189 ( 0.000040 0.000052 0.000052 ) -0.007228 -0.007189 0.021722 ( 0.000052 0.000052 0.000089 ) unit cell: 5.916(10) 5.916(12) 5.892(15) 60.1(2) 60.0(2) 60.1(2) V = 146.0(5) UB fit with 49 obs out of 52 (total:52,skipped:0) (94.23%) UB - matrix: 0.119772 0.039358 -0.069828 ( 0.000193 0.000161 0.000278 ) -0.075986 0.134156 -0.069358 ( 0.000215 0.000179 0.000309 ) -0.037688 0.044341 0.109706 ( 0.000214 0.000178 0.000307 ) M - matrix: 0.021540 -0.007151 -0.007228 ( 0.000059 0.000040 0.000052 ) -0.007151 0.021513 -0.007189 ( 0.000040 0.000052 0.000052 ) -0.007228 -0.007189 0.021722 ( 0.000052 0.000052 0.000089 ) unit cell: 5.916(10) 5.916(12) 5.892(15) 60.1(2) 60.0(2) 60.1(2) V = 146.0(5) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 49 obs out of 52 (total:52,skipped:0) (94.23%) UB - matrix: 0.119782 0.039353 -0.069838 ( 0.000194 0.000161 0.000278 ) -0.075982 0.134138 -0.069371 ( 0.000218 0.000181 0.000312 ) -0.037687 0.044335 0.109703 ( 0.000213 0.000177 0.000305 ) M - matrix: 0.021541 -0.007149 -0.007229 ( 0.000059 0.000040 0.000053 ) -0.007149 0.021507 -0.007190 ( 0.000040 0.000053 0.000052 ) -0.007229 -0.007190 0.021724 ( 0.000053 0.000052 0.000089 ) unit cell: 5.916(10) 5.917(12) 5.892(15) 60.1(2) 60.0(2) 60.1(2) V = 146.0(5) No constraint UB - matrix: 0.025002 -0.015255 -0.079512 ( 0.000112 0.000166 0.000088 ) -0.072617 0.032770 -0.029026 ( 0.000101 0.000150 0.000079 ) 0.035980 0.076867 -0.003255 ( 0.000120 0.000177 0.000094 ) M - matrix: 0.007193 0.000005 0.000003 ( 0.000018 0.000017 0.000012 ) 0.000005 0.007215 0.000012 ( 0.000017 0.000029 0.000016 ) 0.000003 0.000012 0.007175 ( 0.000012 0.000016 0.000015 ) Constraint UB - matrix: 0.025002 -0.015255 -0.079512 ( 0.000112 0.000166 0.000088 ) -0.072617 0.032770 -0.029026 ( 0.000101 0.000150 0.000079 ) 0.035980 0.076867 -0.003255 ( 0.000120 0.000177 0.000094 ) M - matrix: 0.007176 0.000000 0.000000 ( 0.000006 0.000000 0.000000 ) 0.000000 0.007176 0.000000 ( 0.000000 0.000006 0.000000 ) 0.000000 0.000000 0.007176 ( 0.000000 0.000000 0.000006 ) UB fit with 47 obs out of 52 (total:52,skipped:0) (90.38%) unit cell: 8.363(12) 8.350(15) 8.374(9) 90.09(12) 90.02(10) 90.04(13) V = 585(2) unit cell: 8.362(3) 8.362(3) 8.362(3) 90.0 90.0 90.0 V = 584.8(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 25 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:53:25 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:53:25 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:53:25 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.025002 -0.015255 -0.079512 ( 0.000112 0.000166 0.000088 ) -0.072617 0.032770 -0.029026 ( 0.000101 0.000150 0.000079 ) 0.035980 0.076867 -0.003255 ( 0.000120 0.000177 0.000094 ) M - matrix: 0.007193 0.000005 0.000003 ( 0.000018 0.000017 0.000012 ) 0.000005 0.007215 0.000012 ( 0.000017 0.000029 0.000016 ) 0.000003 0.000012 0.007175 ( 0.000012 0.000016 0.000015 ) unit cell: 8.363(12) 8.350(15) 8.374(9) 90.09(12) 90.02(10) 90.04(13) V = 585(2) unit cell: 8.362(3) 8.362(3) 8.362(3) 90.0 90.0 90.0 V = 584.8(4) Lattice type P used 0 of 5 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 5 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.150 1.150 1.9 0.0 0 0.000 183.0 1 1.140 1.140 1.1 0.0 0 0.000 605.4 1 0.924 0.924 1.6 0.0 0 0.000 280.0 1 0.799 0.799 1.5 0.0 0 0.000 305.4 All: 5 1.641 0.799 1.3 0.0 0 0.000 373.4 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.150 1.3 0.0 0 0.000 391.2 3 1.641 1.140 1.2 0.0 0 0.000 447.8 4 1.641 0.924 1.3 0.0 0 0.000 394.0 5 1.641 0.799 1.3 0.0 0 0.000 373.4 All: 5 1.641 0.799 1.3 0.0 0 0.000 373.4 To 0.9 Ang: 4 1.641 0.924 1.3 0.0 0 0.000 394.0 To 1.0 Ang: 3 1.641 1.140 1.2 0.0 0 0.000 447.8 User settings: From 1000.000 to 0.650 Ang: 5 1.641 0.799 1.3 0.0 0 0.000 373.4 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 5 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:53:25 2018) ******************************************************************************************************* Average 2D mosaicity: 1.337 1.575 - obtained from 85 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:53:25 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 373.40 e1: 1.34, e2: 1.58, e3: 1.46, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.025004 -0.015249 -0.079603 -0.072625 0.032769 -0.029090 0.035984 0.076733 -0.003396 UM S 2.5004347E-002 -1.5249033E-002 -7.9602963E-002 -7.2624590E-002 3.2769432E-002 -2.9089779E-002 3.5983796E-002 7.6733391E-002 -3.3963397E-003 "strategy, constraint" direct lattice (a, b, c) = (8.362, 8.362, 8.362), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(10,10) (128,10) (256,10) (384,10) (499,13) (502,256) (499,499) (384,502) (256,502) (128,502) (12,502) (7,256) for theta -24.62:(13,13) (128,10) (256,10) (384,10) (502,10) (505,256) (502,502) (384,502) (256,502) (128,502) (15,499) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 373.40 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- 373.40 1 runs, 51.00 deg TIME PREDICTION INFO: suggested exposure time: 68.43, diffraction limit: 0.80 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:53:30 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.45 ka= 69.87 ph= 90.00 AUTO INFO: 127 peaks in the peak location table 127 peak locations are merged to 55 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 55 unindexed peaks to the CrysAlis peak table (55 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:53:30 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169610! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 333(sub) 50(all), cF( 1,12) 8.36 8.40 8.38 90.13 89.86 90.07 pr: 147.10, r: 588.39 UM TTTSOLUTION 2: 2 241(sub) 52(all), hP(12, 9) 5.91 5.93 14.50 90.12 89.97 119.67 pr: 441.57, r: 441.57 UM TTTSOLUTION 3: 3 345(sub) 51(all), tP(11, 6) 5.92 5.94 8.37 90.02 90.02 90.29 pr: 294.23, r: 294.23 UM TTTSOLUTION 4: 4 254(sub) 50(all), cP( 3,10) 8.33 8.37 8.39 90.03 90.25 90.01 pr: 584.88, r: 584.88 UM TTTSOLUTION 5: 5 259(sub) 44(all), tI(18, 7) 13.30 13.24 8.37 89.90 90.03 90.36 pr: 737.60, r: 1475.21 UM TTTSOLUTION 6: 6 242(sub) 42(all), mC(39, 2) 18.69 8.36 13.30 90.02 97.97 89.76 pr: 1028.24, r: 2056.47 UM TTTSOLUTION 7: 7 251(sub) 39(all), oC(40, 4) 8.38 25.18 8.37 89.76 90.26 90.35 pr: 884.08, r: 1768.16 Peak table: 500(sub) 55(all) Best cell: 333 indexed, Niggli cF( 1,12): 8.36 8.40 8.38 90.13 89.86 90.07 prim: 147.10, red: 588.39 UM TTTSOLUTION 1: 8 394(sub) 50(all), cF( 1,12) 8.38 8.36 8.42 90.00 90.22 90.06 pr: 147.45, r: 589.80 UM TTTSOLUTION 2: 9 317(sub) 31(all), hR( 9, 8) 5.93 5.92 29.24 89.65 90.64 119.95 pr: 296.24, r: 888.72 Peak table: 500(sub) 55(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.38 8.36 8.42 90.00 90.22 90.06 prim: 147.45, red: 589.80 UM TTTSOLUTION 1: 10 394(sub) 50(all), cF( 1,12) 8.38 8.36 8.42 90.00 90.22 90.06 pr: 147.45, r: 589.80 UM TTTSOLUTION 2: 11 300(sub) 48(all), oP(32, 3) 5.92 8.36 11.89 90.01 90.35 90.17 pr: 589.03, r: 589.03 UM TTTSOLUTION 3: 12 317(sub) 31(all), hR( 9, 8) 5.93 5.92 29.24 89.65 90.64 119.95 pr: 296.24, r: 888.72 Peak table: 500(sub) 55(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.38 8.36 8.42 90.00 90.22 90.06 prim: 147.45, red: 589.80 UM TTTSOLUTION 1: 13 394(sub) 50(all), cF( 1,12) 8.38 8.36 8.42 90.00 90.22 90.06 pr: 147.45, r: 589.80 UM TTTSOLUTION 2: 14 300(sub) 48(all), oP(32, 3) 5.92 8.36 11.89 90.01 90.35 90.17 pr: 589.03, r: 589.03 UM TTTSOLUTION 3: 15 318(sub) 46(all), oI(42, 4) 5.90 8.40 17.79 90.33 90.01 90.27 pr: 440.64, r: 881.27 UM TTTSOLUTION 4: 16 317(sub) 31(all), hR( 9, 8) 5.93 5.92 29.24 89.65 90.64 119.95 pr: 296.24, r: 888.72 Peak table: 500(sub) 55(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.38 8.36 8.42 90.00 90.22 90.06 prim: 147.45, red: 589.80 UM TTTSOLUTION 1: 17 394(sub) 50(all), cF( 1,12) 8.38 8.36 8.42 90.00 90.22 90.06 pr: 147.45, r: 589.80 UM TTTSOLUTION 2: 18 300(sub) 48(all), oP(32, 3) 5.92 8.36 11.89 90.01 90.35 90.17 pr: 589.03, r: 589.03 UM TTTSOLUTION 3: 19 318(sub) 46(all), oI(42, 4) 5.90 8.40 17.79 90.33 90.01 90.27 pr: 440.64, r: 881.27 UM TTTSOLUTION 4: 20 317(sub) 31(all), hR( 9, 8) 5.93 5.92 29.24 89.65 90.64 119.95 pr: 296.24, r: 888.72 Peak table: 500(sub) 55(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.38 8.36 8.42 90.00 90.22 90.06 prim: 147.45, red: 589.80 Make subset: 0.00022 Make T-vectors: 2.27733 Make unit cell: 1.30439 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 53 obs out of 55 (total:55,skipped:0) (96.36%) UB - matrix: 0.069730 -0.089494 -0.030330 ( 0.000256 0.000275 0.000329 ) 0.068973 0.010787 0.065431 ( 0.000255 0.000275 0.000328 ) -0.109682 -0.116347 0.153960 ( 0.000401 0.000432 0.000516 ) M - matrix: 0.021650 0.007265 -0.014489 ( 0.000101 0.000075 0.000092 ) 0.007265 0.021662 -0.014493 ( 0.000075 0.000112 0.000096 ) -0.014489 -0.014493 0.028905 ( 0.000092 0.000096 0.000166 ) unit cell: 5.913(18) 5.912(15) 5.914(18) 59.9(3) 59.9(3) 90.0(2) V = 145.8(6) UB fit with 53 obs out of 55 (total:55,skipped:0) (96.36%) UB - matrix: 0.069730 -0.089495 -0.030330 ( 0.000256 0.000276 0.000329 ) 0.068973 0.010787 0.065431 ( 0.000255 0.000274 0.000328 ) -0.109680 -0.116348 0.153959 ( 0.000400 0.000431 0.000515 ) M - matrix: 0.021649 0.007265 -0.014488 ( 0.000101 0.000075 0.000091 ) 0.007265 0.021662 -0.014493 ( 0.000075 0.000112 0.000096 ) -0.014488 -0.014493 0.028904 ( 0.000091 0.000096 0.000165 ) unit cell: 5.913(18) 5.912(15) 5.914(18) 59.9(3) 59.9(3) 90.0(2) V = 145.8(6) UB fit with 53 obs out of 55 (total:55,skipped:0) (96.36%) UB - matrix: 0.069730 -0.089495 -0.030331 ( 0.000256 0.000276 0.000329 ) 0.068973 0.010787 0.065431 ( 0.000255 0.000274 0.000328 ) -0.109679 -0.116348 0.153959 ( 0.000400 0.000431 0.000515 ) M - matrix: 0.021649 0.007265 -0.014488 ( 0.000101 0.000075 0.000091 ) 0.007265 0.021663 -0.014493 ( 0.000075 0.000112 0.000096 ) -0.014488 -0.014493 0.028904 ( 0.000091 0.000096 0.000165 ) unit cell: 5.913(18) 5.912(15) 5.914(18) 59.9(3) 59.9(3) 90.0(2) V = 145.8(6) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 53 obs out of 55 (total:55,skipped:0) (96.36%) UB - matrix: 0.069730 -0.089494 -0.030330 ( 0.000256 0.000275 0.000329 ) 0.068973 0.010787 0.065431 ( 0.000255 0.000275 0.000328 ) -0.109682 -0.116347 0.153960 ( 0.000401 0.000432 0.000516 ) M - matrix: 0.021650 0.007265 -0.014489 ( 0.000101 0.000075 0.000092 ) 0.007265 0.021662 -0.014493 ( 0.000075 0.000112 0.000096 ) -0.014489 -0.014493 0.028905 ( 0.000092 0.000096 0.000166 ) unit cell: 5.913(18) 5.912(15) 5.914(18) 59.9(3) 59.9(3) 90.0(2) V = 145.8(6) No constraint UB - matrix: -0.079537 0.025022 -0.015310 ( 0.000077 0.000099 0.000142 ) -0.029052 -0.072608 0.032744 ( 0.000078 0.000101 0.000145 ) -0.003338 0.036039 0.076642 ( 0.000089 0.000115 0.000165 ) M - matrix: 0.007181 -0.000001 0.000011 ( 0.000013 0.000011 0.000014 ) -0.000001 0.007197 0.000002 ( 0.000011 0.000017 0.000016 ) 0.000011 0.000002 0.007181 ( 0.000014 0.000016 0.000027 ) Constraint UB - matrix: -0.079537 0.025022 -0.015310 ( 0.000077 0.000099 0.000142 ) -0.029052 -0.072608 0.032744 ( 0.000078 0.000101 0.000145 ) -0.003338 0.036039 0.076642 ( 0.000089 0.000115 0.000165 ) M - matrix: 0.007175 0.000000 0.000000 ( 0.000006 0.000000 0.000000 ) 0.000000 0.007175 0.000000 ( 0.000000 0.000006 0.000000 ) 0.000000 0.000000 0.007175 ( 0.000000 0.000000 0.000006 ) UB fit with 50 obs out of 55 (total:55,skipped:0) (90.91%) unit cell: 8.370(8) 8.361(11) 8.370(15) 90.01(12) 90.08(11) 89.99(9) V = 586(1) unit cell: 8.367(3) 8.367(3) 8.367(3) 90.0 90.0 90.0 V = 585.8(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 28 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:53:34 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:53:34 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:53:34 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.079537 0.025022 -0.015310 ( 0.000077 0.000099 0.000142 ) -0.029052 -0.072608 0.032744 ( 0.000078 0.000101 0.000145 ) -0.003338 0.036039 0.076642 ( 0.000089 0.000115 0.000165 ) M - matrix: 0.007181 -0.000001 0.000011 ( 0.000013 0.000011 0.000014 ) -0.000001 0.007197 0.000002 ( 0.000011 0.000017 0.000016 ) 0.000011 0.000002 0.007181 ( 0.000014 0.000016 0.000027 ) unit cell: 8.370(8) 8.361(11) 8.370(15) 90.01(12) 90.08(11) 89.99(9) V = 586(1) unit cell: 8.367(3) 8.367(3) 8.367(3) 90.0 90.0 90.0 V = 585.8(4) Lattice type P used 0 of 4 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 4 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.150 1.150 1.9 0.0 0 0.000 183.0 1 1.139 1.139 1.0 0.0 0 0.000 702.1 1 0.798 0.798 1.2 0.0 0 0.000 435.0 All: 4 1.641 0.798 1.2 0.0 0 0.000 458.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.150 1.3 0.0 0 0.000 391.2 3 1.641 1.139 1.2 0.0 0 0.000 466.8 4 1.641 0.798 1.2 0.0 0 0.000 458.5 All: 4 1.641 0.798 1.2 0.0 0 0.000 458.5 To 0.9 Ang: 3 1.641 1.139 1.2 0.0 0 0.000 466.8 To 1.0 Ang: 3 1.641 1.139 1.2 0.0 0 0.000 466.8 User settings: From 1000.000 to 0.650 Ang: 4 1.641 0.798 1.2 0.0 0 0.000 458.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:53:34 2018) ******************************************************************************************************* Average 2D mosaicity: 1.346 1.539 - obtained from 93 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:53:34 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.35, e2: 1.54, e3: 1.44, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.079564 0.024992 -0.015204 -0.029062 -0.072559 0.032815 -0.003339 0.036012 0.076669 UM S -7.9564250E-002 2.4991885E-002 -1.5204440E-002 -2.9062297E-002 -7.2558712E-002 3.2815476E-002 -3.3394875E-003 3.6012197E-002 7.6669477E-002 "strategy, constraint" direct lattice (a, b, c) = (8.367, 8.367, 8.367), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(10,10) (128,10) (256,10) (384,10) (499,13) (502,256) (499,499) (384,502) (256,502) (128,502) (12,502) (7,256) for theta -24.62:(13,13) (128,10) (256,10) (384,10) (502,10) (505,256) (502,502) (384,502) (256,502) (128,502) (15,499) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 400.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- 400.00 1 runs, 51.00 deg TIME PREDICTION INFO: suggested exposure time: 68.77, diffraction limit: 0.80 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:53:53 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.47 ka= -70.13 ph= 90.00 AUTO INFO: 133 peaks in the peak location table 133 peak locations are merged to 61 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 61 unindexed peaks to the CrysAlis peak table (61 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:53:53 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169633! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 386(sub) 56(all), cF( 1,12) 8.36 8.38 8.38 90.18 90.02 90.17 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 2 304(sub) 47(all), hR( 9, 8) 5.90 5.93 28.99 89.98 90.14 120.07 pr: 292.48, r: 877.45 UM TTTSOLUTION 3: 3 327(sub) 40(all), tI(15, 7) 5.91 5.94 25.05 89.92 89.76 89.94 pr: 439.58, r: 879.16 Peak table: 500(sub) 61(all) Best cell: 386 indexed, Niggli cF( 1,12): 8.36 8.38 8.38 90.18 90.02 90.17 prim: 146.81, red: 587.23 UM TTTSOLUTION 1: 4 386(sub) 56(all), cF( 1,12) 8.36 8.38 8.38 90.18 90.02 90.17 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 5 304(sub) 47(all), hR( 9, 8) 5.90 5.93 28.99 89.98 90.14 120.07 pr: 292.48, r: 877.45 UM TTTSOLUTION 3: 6 327(sub) 40(all), tI(15, 7) 5.91 5.94 25.05 89.92 89.76 89.94 pr: 439.58, r: 879.16 Peak table: 500(sub) 61(all) Best cell: 386 indexed, Niggli cF( 1,12): 8.36 8.38 8.38 90.18 90.02 90.17 prim: 146.81, red: 587.23 UM TTTSOLUTION 1: 7 386(sub) 56(all), cF( 1,12) 8.36 8.38 8.38 90.18 90.02 90.17 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 8 299(sub) 56(all), hP(12, 9) 5.92 5.93 14.50 90.06 89.96 119.87 pr: 441.91, r: 441.91 UM TTTSOLUTION 3: 9 286(sub) 51(all), tP(11, 6) 5.90 5.91 16.75 90.17 90.09 90.19 pr: 584.70, r: 584.70 UM TTTSOLUTION 4: 10 356(sub) 45(all), hR( 9, 8) 5.94 5.93 29.00 90.02 90.00 120.17 pr: 294.56, r: 883.67 Peak table: 500(sub) 61(all) Best cell: 386 indexed, Niggli cF( 1,12): 8.36 8.38 8.38 90.18 90.02 90.17 prim: 146.81, red: 587.23 UM TTTSOLUTION 1: 11 386(sub) 56(all), cF( 1,12) 8.36 8.38 8.38 90.18 90.02 90.17 pr: 146.81, r: 587.23 UM TTTSOLUTION 2: 12 299(sub) 56(all), hP(12, 9) 5.92 5.93 14.50 90.06 89.96 119.87 pr: 441.91, r: 441.91 UM TTTSOLUTION 3: 13 301(sub) 50(all), tI(15, 7) 8.37 8.38 16.80 89.74 89.94 89.97 pr: 589.54, r: 1179.07 UM TTTSOLUTION 4: 14 356(sub) 45(all), hR( 9, 8) 5.94 5.93 29.00 90.02 90.00 120.17 pr: 294.56, r: 883.67 UM TTTSOLUTION 5: 15 282(sub) 42(all), oC(36, 4) 8.38 25.12 8.40 89.84 90.04 90.02 pr: 883.23, r: 1766.46 Peak table: 500(sub) 61(all) Best cell: 386 indexed, Niggli cF( 1,12): 8.36 8.38 8.38 90.18 90.02 90.17 prim: 146.81, red: 587.23 Make subset: 0.00022 Make T-vectors: 2.68034 Make unit cell: 1.30280 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 59 obs out of 61 (total:61,skipped:0) (96.72%) UB - matrix: 0.039415 0.119721 -0.089371 ( 0.000143 0.000161 0.000255 ) 0.134445 -0.076265 0.010690 ( 0.000143 0.000161 0.000255 ) 0.044097 -0.037275 -0.116191 ( 0.000191 0.000215 0.000339 ) M - matrix: 0.021574 -0.007178 -0.007209 ( 0.000044 0.000033 0.000046 ) -0.007178 0.021539 -0.007184 ( 0.000033 0.000049 0.000048 ) -0.007209 -0.007184 0.021602 ( 0.000046 0.000048 0.000091 ) unit cell: 5.915(8) 5.918(11) 5.911(16) 60.0(2) 60.0(2) 60.01(17) V = 146.3(5) UB fit with 59 obs out of 61 (total:61,skipped:0) (96.72%) UB - matrix: 0.039414 0.119720 -0.089370 ( 0.000143 0.000161 0.000254 ) 0.134445 -0.076264 0.010689 ( 0.000143 0.000161 0.000255 ) 0.044097 -0.037275 -0.116192 ( 0.000191 0.000215 0.000339 ) M - matrix: 0.021574 -0.007178 -0.007209 ( 0.000044 0.000033 0.000046 ) -0.007178 0.021538 -0.007184 ( 0.000033 0.000048 0.000048 ) -0.007209 -0.007184 0.021602 ( 0.000046 0.000048 0.000091 ) unit cell: 5.915(8) 5.918(11) 5.911(16) 60.0(2) 60.0(2) 60.01(17) V = 146.3(5) UB fit with 59 obs out of 61 (total:61,skipped:0) (96.72%) UB - matrix: 0.039414 0.119720 -0.089370 ( 0.000143 0.000161 0.000254 ) 0.134445 -0.076264 0.010689 ( 0.000143 0.000162 0.000255 ) 0.044097 -0.037275 -0.116192 ( 0.000191 0.000215 0.000339 ) M - matrix: 0.021574 -0.007178 -0.007209 ( 0.000044 0.000033 0.000046 ) -0.007178 0.021538 -0.007184 ( 0.000033 0.000048 0.000048 ) -0.007209 -0.007184 0.021602 ( 0.000046 0.000048 0.000091 ) unit cell: 5.915(8) 5.918(11) 5.911(16) 60.0(2) 60.0(2) 60.01(17) V = 146.3(5) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 59 obs out of 61 (total:61,skipped:0) (96.72%) UB - matrix: 0.039415 0.119721 -0.089371 ( 0.000143 0.000161 0.000255 ) 0.134445 -0.076265 0.010690 ( 0.000143 0.000161 0.000255 ) 0.044097 -0.037275 -0.116191 ( 0.000191 0.000215 0.000339 ) M - matrix: 0.021574 -0.007178 -0.007209 ( 0.000044 0.000033 0.000046 ) -0.007178 0.021539 -0.007184 ( 0.000033 0.000049 0.000048 ) -0.007209 -0.007184 0.021602 ( 0.000046 0.000048 0.000091 ) unit cell: 5.915(8) 5.918(11) 5.911(16) 60.0(2) 60.0(2) 60.01(17) V = 146.3(5) No constraint UB - matrix: 0.079481 -0.015168 0.024996 ( 0.000086 0.000157 0.000112 ) 0.029036 0.032752 -0.072634 ( 0.000073 0.000134 0.000096 ) 0.003330 0.076755 0.036070 ( 0.000100 0.000183 0.000131 ) M - matrix: 0.007171 0.000001 -0.000002 ( 0.000014 0.000015 0.000012 ) 0.000001 0.007194 0.000011 ( 0.000015 0.000030 0.000016 ) -0.000002 0.000011 0.007202 ( 0.000012 0.000016 0.000018 ) Constraint UB - matrix: 0.079481 -0.015168 0.024996 ( 0.000086 0.000157 0.000112 ) 0.029036 0.032752 -0.072634 ( 0.000073 0.000134 0.000096 ) 0.003330 0.076755 0.036070 ( 0.000100 0.000183 0.000131 ) M - matrix: 0.007174 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007174 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007174 ( 0.000000 0.000000 0.000005 ) UB fit with 56 obs out of 61 (total:61,skipped:0) (91.80%) unit cell: 8.376(9) 8.363(16) 8.358(11) 90.08(13) 89.98(10) 90.01(12) V = 585(2) unit cell: 8.366(3) 8.366(3) 8.366(3) 90.0 90.0 90.0 V = 585.5(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 29 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:53:58 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:53:58 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:53:58 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.079481 -0.015168 0.024996 ( 0.000086 0.000157 0.000112 ) 0.029036 0.032752 -0.072634 ( 0.000073 0.000134 0.000096 ) 0.003330 0.076755 0.036070 ( 0.000100 0.000183 0.000131 ) M - matrix: 0.007171 0.000001 -0.000002 ( 0.000014 0.000015 0.000012 ) 0.000001 0.007194 0.000011 ( 0.000015 0.000030 0.000016 ) -0.000002 0.000011 0.007202 ( 0.000012 0.000016 0.000018 ) unit cell: 8.376(9) 8.363(16) 8.358(11) 90.08(13) 89.98(10) 90.01(12) V = 585(2) unit cell: 8.366(3) 8.366(3) 8.366(3) 90.0 90.0 90.0 V = 585.5(4) Lattice type P used 0 of 4 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 4 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.150 1.150 1.9 0.0 0 0.000 183.0 1 1.140 1.140 1.1 0.0 0 0.000 605.4 1 0.798 0.798 1.2 0.0 0 0.000 435.0 All: 4 1.641 0.798 1.2 0.0 0 0.000 444.6 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.150 1.3 0.0 0 0.000 391.2 3 1.641 1.140 1.2 0.0 0 0.000 447.8 4 1.641 0.798 1.2 0.0 0 0.000 444.6 All: 4 1.641 0.798 1.2 0.0 0 0.000 444.6 To 0.9 Ang: 3 1.641 1.140 1.2 0.0 0 0.000 447.8 To 1.0 Ang: 3 1.641 1.140 1.2 0.0 0 0.000 447.8 User settings: From 1000.000 to 0.650 Ang: 4 1.641 0.798 1.2 0.0 0 0.000 444.6 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:53:58 2018) ******************************************************************************************************* Average 2D mosaicity: 1.358 1.472 - obtained from 102 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:53:59 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.36, e2: 1.47, e3: 1.41, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.079578 -0.015174 0.025021 0.029072 0.032736 -0.072609 0.003334 0.076727 0.035927 UM S 7.9577969E-002 -1.5174159E-002 2.5020811E-002 2.9071951E-002 3.2735859E-002 -7.2609465E-002 3.3343275E-003 7.6727164E-002 3.5927341E-002 "strategy, constraint" direct lattice (a, b, c) = (8.366, 8.366, 8.366), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -24.62:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 400.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- 400.00 1 runs, 51.00 deg TIME PREDICTION INFO: suggested exposure time: 67.80, diffraction limit: 0.80 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:54:00 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.47 ka= -70.13 ph= 90.00 AUTO INFO: 140 peaks in the peak location table 140 peak locations are merged to 64 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 64 unindexed peaks to the CrysAlis peak table (64 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:54:00 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169640! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 335(sub) 58(all), cF( 1,12) 8.39 8.37 8.36 89.98 90.02 89.93 pr: 146.88, r: 587.52 UM TTTSOLUTION 2: 2 266(sub) 59(all), hP(12, 9) 5.92 5.93 14.52 90.10 90.13 119.88 pr: 441.57, r: 441.57 UM TTTSOLUTION 3: 3 261(sub) 57(all), oP(32, 3) 5.91 10.24 14.50 90.11 90.09 90.04 pr: 878.29, r: 878.29 UM TTTSOLUTION 4: 4 237(sub) 53(all), mP(34, 1) 10.28 15.65 13.23 90.10 104.97 90.01 pr: 2055.65, r: 2055.65 UM TTTSOLUTION 5: 5 285(sub) 39(all), hR( 9, 8) 5.92 5.92 28.96 90.14 90.10 119.86 pr: 293.78, r: 881.33 UM TTTSOLUTION 6: 6 261(sub) 35(all), hR( 9, 8) 5.92 5.94 57.95 89.92 90.19 120.07 pr: 587.21, r: 1761.63 Peak table: 500(sub) 64(all) Best cell: 335 indexed, Niggli cF( 1,12): 8.39 8.37 8.36 89.98 90.02 89.93 prim: 146.88, red: 587.52 UM TTTSOLUTION 1: 7 390(sub) 58(all), cF( 1,12) 8.38 8.37 8.37 90.06 90.04 90.34 pr: 146.60, r: 586.39 UM TTTSOLUTION 2: 8 285(sub) 39(all), hR( 9, 8) 5.92 5.92 28.96 90.14 90.10 119.86 pr: 293.78, r: 881.33 Peak table: 500(sub) 64(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 90.06 90.04 90.34 prim: 146.60, red: 586.39 UM TTTSOLUTION 1: 9 390(sub) 58(all), cF( 1,12) 8.38 8.37 8.37 90.06 90.04 90.34 pr: 146.60, r: 586.39 UM TTTSOLUTION 2: 10 285(sub) 39(all), hR( 9, 8) 5.92 5.92 28.96 90.14 90.10 119.86 pr: 293.78, r: 881.33 UM TTTSOLUTION 3: 11 281(sub) 32(all), hR( 9, 8) 5.92 5.93 57.94 89.86 90.14 120.02 pr: 587.30, r: 1761.91 Peak table: 500(sub) 64(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 90.06 90.04 90.34 prim: 146.60, red: 586.39 UM TTTSOLUTION 1: 12 390(sub) 58(all), cF( 1,12) 8.38 8.37 8.37 90.06 90.04 90.34 pr: 146.60, r: 586.39 UM TTTSOLUTION 2: 13 285(sub) 39(all), hR( 9, 8) 5.92 5.92 28.96 90.14 90.10 119.86 pr: 293.78, r: 881.33 UM TTTSOLUTION 3: 14 281(sub) 32(all), hR( 9, 8) 5.92 5.93 57.94 89.86 90.14 120.02 pr: 587.30, r: 1761.91 Peak table: 500(sub) 64(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 90.06 90.04 90.34 prim: 146.60, red: 586.39 UM TTTSOLUTION 1: 15 390(sub) 58(all), cF( 1,12) 8.38 8.37 8.37 90.06 90.04 90.34 pr: 146.60, r: 586.39 UM TTTSOLUTION 2: 16 290(sub) 59(all), hP(12, 9) 5.89 5.91 14.51 90.03 90.07 119.88 pr: 438.60, r: 438.60 UM TTTSOLUTION 3: 17 285(sub) 39(all), hR( 9, 8) 5.92 5.92 28.96 90.14 90.10 119.86 pr: 293.78, r: 881.33 UM TTTSOLUTION 4: 18 281(sub) 32(all), hR( 9, 8) 5.92 5.93 57.94 89.86 90.14 120.02 pr: 587.30, r: 1761.91 Peak table: 500(sub) 64(all) Best cell: 390 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 90.06 90.04 90.34 prim: 146.60, red: 586.39 Make subset: 0.00022 Make T-vectors: 2.33547 Make unit cell: 1.01165 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 62 obs out of 64 (total:64,skipped:0) (96.88%) UB - matrix: -0.119812 -0.039300 0.089131 ( 0.000154 0.000136 0.000237 ) 0.076185 -0.134346 -0.010879 ( 0.000148 0.000132 0.000229 ) 0.037269 -0.044106 0.116257 ( 0.000196 0.000174 0.000302 ) M - matrix: 0.021548 -0.007170 -0.007175 ( 0.000046 0.000030 0.000044 ) -0.007170 0.021539 -0.007169 ( 0.000030 0.000040 0.000042 ) -0.007175 -0.007169 0.021579 ( 0.000044 0.000042 0.000082 ) unit cell: 5.911(10) 5.912(7) 5.907(14) 60.10(19) 60.1(2) 60.09(15) V = 146.3(4) UB fit with 62 obs out of 64 (total:64,skipped:0) (96.88%) UB - matrix: -0.119807 -0.039298 0.089127 ( 0.000153 0.000136 0.000236 ) 0.076180 -0.134347 -0.010876 ( 0.000149 0.000132 0.000230 ) 0.037267 -0.044107 0.116259 ( 0.000196 0.000174 0.000302 ) M - matrix: 0.021546 -0.007170 -0.007174 ( 0.000046 0.000030 0.000044 ) -0.007170 0.021539 -0.007169 ( 0.000030 0.000040 0.000042 ) -0.007174 -0.007169 0.021578 ( 0.000044 0.000042 0.000082 ) unit cell: 5.912(10) 5.912(7) 5.907(14) 60.10(19) 60.1(2) 60.09(15) V = 146.3(4) UB fit with 62 obs out of 64 (total:64,skipped:0) (96.88%) UB - matrix: -0.119807 -0.039298 0.089127 ( 0.000153 0.000136 0.000236 ) 0.076180 -0.134347 -0.010876 ( 0.000149 0.000133 0.000230 ) 0.037267 -0.044107 0.116259 ( 0.000196 0.000174 0.000302 ) M - matrix: 0.021546 -0.007170 -0.007174 ( 0.000046 0.000030 0.000044 ) -0.007170 0.021539 -0.007169 ( 0.000030 0.000040 0.000042 ) -0.007174 -0.007169 0.021578 ( 0.000044 0.000042 0.000082 ) unit cell: 5.912(10) 5.912(7) 5.907(14) 60.10(19) 60.1(2) 60.09(15) V = 146.3(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 62 obs out of 64 (total:64,skipped:0) (96.88%) UB - matrix: -0.119812 -0.039300 0.089131 ( 0.000154 0.000136 0.000237 ) 0.076185 -0.134346 -0.010879 ( 0.000148 0.000132 0.000229 ) 0.037269 -0.044106 0.116257 ( 0.000196 0.000174 0.000302 ) M - matrix: 0.021548 -0.007170 -0.007175 ( 0.000046 0.000030 0.000044 ) -0.007170 0.021539 -0.007169 ( 0.000030 0.000040 0.000042 ) -0.007175 -0.007169 0.021579 ( 0.000044 0.000042 0.000082 ) unit cell: 5.911(10) 5.912(7) 5.907(14) 60.10(19) 60.1(2) 60.09(15) V = 146.3(4) No constraint UB - matrix: 0.024988 -0.015323 -0.079512 ( 0.000096 0.000120 0.000076 ) -0.072627 0.032698 -0.029053 ( 0.000091 0.000113 0.000072 ) 0.036033 0.076683 -0.003322 ( 0.000123 0.000154 0.000098 ) M - matrix: 0.007197 0.000005 0.000003 ( 0.000017 0.000014 0.000010 ) 0.000005 0.007184 0.000014 ( 0.000014 0.000025 0.000013 ) 0.000003 0.000014 0.007177 ( 0.000010 0.000013 0.000013 ) Constraint UB - matrix: 0.024988 -0.015323 -0.079512 ( 0.000096 0.000120 0.000076 ) -0.072627 0.032698 -0.029053 ( 0.000091 0.000113 0.000072 ) 0.036033 0.076683 -0.003322 ( 0.000123 0.000154 0.000098 ) M - matrix: 0.007174 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007174 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007174 ( 0.000000 0.000000 0.000005 ) UB fit with 59 obs out of 64 (total:64,skipped:0) (92.19%) unit cell: 8.361(10) 8.368(14) 8.372(8) 90.11(10) 90.03(9) 90.04(11) V = 586(1) unit cell: 8.367(3) 8.367(3) 8.367(3) 90.0 90.0 90.0 V = 585.8(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 32 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:54:04 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:54:04 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:54:04 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.024988 -0.015323 -0.079512 ( 0.000096 0.000120 0.000076 ) -0.072627 0.032698 -0.029053 ( 0.000091 0.000113 0.000072 ) 0.036033 0.076683 -0.003322 ( 0.000123 0.000154 0.000098 ) M - matrix: 0.007197 0.000005 0.000003 ( 0.000017 0.000014 0.000010 ) 0.000005 0.007184 0.000014 ( 0.000014 0.000025 0.000013 ) 0.000003 0.000014 0.007177 ( 0.000010 0.000013 0.000013 ) unit cell: 8.361(10) 8.368(14) 8.372(8) 90.11(10) 90.03(9) 90.04(11) V = 586(1) unit cell: 8.367(3) 8.367(3) 8.367(3) 90.0 90.0 90.0 V = 585.8(3) Lattice type P used 0 of 6 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 6 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.150 1.150 1.9 0.0 0 0.000 183.0 1 1.140 1.140 1.1 0.0 0 0.000 605.4 1 1.108 1.108 0.9 0.0 0 0.000 825.3 1 0.973 0.973 1.4 0.0 0 0.000 338.4 1 0.799 0.799 1.5 0.0 0 0.000 305.4 All: 6 1.641 0.799 1.2 0.0 0 0.000 433.6 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.150 1.3 0.0 0 0.000 391.2 3 1.641 1.140 1.2 0.0 0 0.000 447.8 4 1.641 1.108 1.1 0.0 0 0.000 513.2 5 1.641 0.973 1.2 0.0 0 0.000 468.8 6 1.641 0.799 1.2 0.0 0 0.000 433.6 All: 6 1.641 0.799 1.2 0.0 0 0.000 433.6 To 0.9 Ang: 5 1.641 0.973 1.2 0.0 0 0.000 468.8 To 1.0 Ang: 4 1.641 1.108 1.1 0.0 0 0.000 513.2 User settings: From 1000.000 to 0.650 Ang: 6 1.641 0.799 1.2 0.0 0 0.000 433.6 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 6 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:54:04 2018) ******************************************************************************************************* Average 2D mosaicity: 1.414 1.460 - obtained from 115 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:54:05 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.41, e2: 1.46, e3: 1.44, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.024969 -0.015344 -0.079545 -0.072571 0.032758 -0.029098 0.036005 0.076667 -0.003487 UM S 2.4968629E-002 -1.5343849E-002 -7.9545074E-002 -7.2570647E-002 3.2757880E-002 -2.9098238E-002 3.6004913E-002 7.6666633E-002 -3.4869274E-003 "strategy, constraint" direct lattice (a, b, c) = (8.367, 8.367, 8.367), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -24.62:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 400.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 37.00 87.00 50.00 --- 400.00 1 runs, 50.00 deg TIME PREDICTION INFO: suggested exposure time: 53.66, diffraction limit: 1.14 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:54:08 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.47 ka= -70.13 ph= 90.00 AUTO INFO: 152 peaks in the peak location table 152 peak locations are merged to 72 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 72 unindexed peaks to the CrysAlis peak table (72 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:54:08 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169648! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)! UM TTTSOLUTION 1: 1 273(sub) 67(all), cF( 1,12) 8.38 8.36 8.37 90.06 90.17 90.16 pr: 146.57, r: 586.28 UM TTTSOLUTION 2: 2 270(sub) 68(all), hP(12, 9) 5.90 5.91 14.48 90.32 89.78 119.91 pr: 437.20, r: 437.20 UM TTTSOLUTION 3: 3 279(sub) 67(all), oP(32, 3) 5.90 8.36 11.84 90.05 90.20 90.12 pr: 583.62, r: 583.62 UM TTTSOLUTION 4: 4 198(sub) 61(all), tI(18, 7) 13.25 13.26 8.35 89.81 89.85 90.06 pr: 733.65, r: 1467.31 UM TTTSOLUTION 5: 5 214(sub) 57(all), oC(23, 4) 16.69 23.69 5.92 90.13 90.07 89.86 pr: 1170.49, r: 2340.97 UM TTTSOLUTION 6: 6 210(sub) 52(all), mI(37, 2) 11.85 5.91 25.82 89.47 103.23 90.27 pr: 880.60, r: 1761.20 UM TTTSOLUTION 7: 7 224(sub) 52(all), mI(39, 2) 14.49 5.93 24.41 89.86 101.45 89.65 pr: 1027.48, r: 2054.95 Peak table: 500(sub) 72(all) Best cell: 273 indexed, Niggli cF( 1,12): 8.38 8.36 8.37 90.06 90.17 90.16 prim: 146.57, red: 586.28 UM TTTSOLUTION 1: 8 311(sub) 67(all), cF( 1,12) 8.37 8.37 8.38 90.19 90.13 90.22 pr: 146.73, r: 586.94 UM TTTSOLUTION 2: 9 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 10 231(sub) 65(all), oP(32, 3) 5.92 8.38 17.77 90.05 90.08 90.32 pr: 882.56, r: 882.56 UM TTTSOLUTION 4: 11 297(sub) 61(all), hR( 9, 8) 5.91 5.90 28.99 89.93 90.22 119.61 pr: 292.70, r: 878.11 UM TTTSOLUTION 5: 12 234(sub) 58(all), oF(16, 5) 11.80 16.78 23.71 90.15 90.23 89.79 pr: 1173.16, r: 4692.63 UM TTTSOLUTION 6: 13 257(sub) 54(all), hR( 4, 8) 15.62 15.66 14.53 89.99 90.05 119.81 pr: 1027.61, r: 3082.83 UM TTTSOLUTION 7: 14 223(sub) 53(all), hR( 4, 8) 21.32 21.36 14.51 90.13 89.78 119.88 pr: 1909.68, r: 5729.05 Peak table: 500(sub) 72(all) Best cell: 311 indexed, Niggli cF( 1,12): 8.37 8.37 8.38 90.19 90.13 90.22 prim: 146.73, red: 586.94 UM TTTSOLUTION 1: 15 358(sub) 67(all), cF( 1,12) 8.37 8.39 8.37 90.03 89.95 90.08 pr: 146.94, r: 587.77 UM TTTSOLUTION 2: 16 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 17 257(sub) 54(all), hR( 4, 8) 15.62 15.66 14.53 89.99 90.05 119.81 pr: 1027.61, r: 3082.83 UM TTTSOLUTION 4: 18 258(sub) 52(all), oI(42, 4) 5.94 8.36 29.53 90.42 90.09 90.29 pr: 732.50, r: 1465.01 UM TTTSOLUTION 5: 19 341(sub) 50(all), hR( 9, 8) 5.92 5.92 29.05 90.10 90.11 120.05 pr: 293.81, r: 881.43 UM TTTSOLUTION 6: 20 274(sub) 40(all), hR( 9, 8) 5.90 5.92 58.10 90.09 90.06 119.66 pr: 587.66, r: 1762.97 Peak table: 500(sub) 72(all) Best cell: 358 indexed, Niggli cF( 1,12): 8.37 8.39 8.37 90.03 89.95 90.08 prim: 146.94, red: 587.77 UM TTTSOLUTION 1: 21 358(sub) 67(all), cF( 1,12) 8.37 8.39 8.37 90.03 89.95 90.08 pr: 146.94, r: 587.77 UM TTTSOLUTION 2: 22 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 23 255(sub) 58(all), mC(39, 2) 18.74 8.37 11.82 90.24 108.23 89.75 pr: 880.16, r: 1760.31 UM TTTSOLUTION 4: 24 257(sub) 54(all), hR( 4, 8) 15.62 15.66 14.53 89.99 90.05 119.81 pr: 1027.61, r: 3082.83 UM TTTSOLUTION 5: 25 258(sub) 52(all), oI(42, 4) 5.94 8.36 29.53 90.42 90.09 90.29 pr: 732.50, r: 1465.01 UM TTTSOLUTION 6: 26 341(sub) 50(all), hR( 9, 8) 5.92 5.92 29.05 90.10 90.11 120.05 pr: 293.81, r: 881.43 UM TTTSOLUTION 7: 27 274(sub) 40(all), hR( 9, 8) 5.90 5.92 58.10 90.09 90.06 119.66 pr: 587.66, r: 1762.97 Peak table: 500(sub) 72(all) Best cell: 358 indexed, Niggli cF( 1,12): 8.37 8.39 8.37 90.03 89.95 90.08 prim: 146.94, red: 587.77 UM TTTSOLUTION 1: 28 394(sub) 67(all), cF( 1,12) 8.39 8.38 8.38 90.18 89.92 90.09 pr: 147.36, r: 589.45 UM TTTSOLUTION 2: 29 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 30 341(sub) 50(all), hR( 9, 8) 5.92 5.92 29.05 90.10 90.11 120.05 pr: 293.81, r: 881.43 Peak table: 500(sub) 72(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.39 8.38 8.38 90.18 89.92 90.09 prim: 147.36, red: 589.45 UM TTTSOLUTION 1: 31 394(sub) 67(all), cF( 1,12) 8.39 8.38 8.38 90.18 89.92 90.09 pr: 147.36, r: 589.45 UM TTTSOLUTION 2: 32 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 33 341(sub) 50(all), hR( 9, 8) 5.92 5.92 29.05 90.10 90.11 120.05 pr: 293.81, r: 881.43 Peak table: 500(sub) 72(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.39 8.38 8.38 90.18 89.92 90.09 prim: 147.36, red: 589.45 UM TTTSOLUTION 1: 34 394(sub) 67(all), cF( 1,12) 8.39 8.38 8.38 90.18 89.92 90.09 pr: 147.36, r: 589.45 UM TTTSOLUTION 2: 35 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 36 341(sub) 50(all), hR( 9, 8) 5.92 5.92 29.05 90.10 90.11 120.05 pr: 293.81, r: 881.43 Peak table: 500(sub) 72(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.39 8.38 8.38 90.18 89.92 90.09 prim: 147.36, red: 589.45 UM TTTSOLUTION 1: 37 394(sub) 67(all), cF( 1,12) 8.39 8.38 8.38 90.18 89.92 90.09 pr: 147.36, r: 589.45 UM TTTSOLUTION 2: 38 304(sub) 69(all), hP(12, 9) 5.91 5.92 14.50 90.05 89.88 119.81 pr: 440.09, r: 440.09 UM TTTSOLUTION 3: 39 341(sub) 50(all), hR( 9, 8) 5.92 5.92 29.05 90.10 90.11 120.05 pr: 293.81, r: 881.43 Peak table: 500(sub) 72(all) Best cell: 394 indexed, Niggli cF( 1,12): 8.39 8.38 8.38 90.18 89.92 90.09 prim: 147.36, red: 589.45 Make subset: 0.00022 Make T-vectors: 3.37836 Make unit cell: 2.08382 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 69 obs out of 72 (total:72,skipped:0) (95.83%) UB - matrix: -0.049817 0.039290 0.069935 ( 0.000208 0.000129 0.000194 ) 0.145190 0.134286 0.069009 ( 0.000209 0.000129 0.000195 ) -0.072106 0.043996 -0.109224 ( 0.000236 0.000146 0.000220 ) M - matrix: 0.028761 0.014367 0.014411 ( 0.000073 0.000038 0.000047 ) 0.014367 0.021512 0.007209 ( 0.000038 0.000038 0.000035 ) 0.014411 0.007209 0.021583 ( 0.000047 0.000035 0.000062 ) unit cell: 5.919(11) 5.924(9) 5.919(11) 90.04(14) 120.0(2) 119.98(19) V = 146.6(4) UB fit with 69 obs out of 72 (total:72,skipped:0) (95.83%) UB - matrix: -0.049818 0.039289 0.069935 ( 0.000208 0.000129 0.000195 ) 0.145180 0.134288 0.069020 ( 0.000219 0.000136 0.000205 ) -0.072098 0.043987 -0.109234 ( 0.000233 0.000144 0.000217 ) M - matrix: 0.028757 0.014367 0.014412 ( 0.000075 0.000040 0.000048 ) 0.014367 0.021512 0.007211 ( 0.000040 0.000040 0.000036 ) 0.014412 0.007211 0.021587 ( 0.000048 0.000036 0.000062 ) unit cell: 5.919(11) 5.924(9) 5.918(11) 90.04(14) 120.0(2) 119.98(19) V = 146.7(4) UB fit with 69 obs out of 72 (total:72,skipped:0) (95.83%) UB - matrix: -0.049818 0.039289 0.069936 ( 0.000208 0.000129 0.000195 ) 0.145179 0.134288 0.069020 ( 0.000220 0.000136 0.000205 ) -0.072098 0.043987 -0.109234 ( 0.000233 0.000144 0.000217 ) M - matrix: 0.028757 0.014367 0.014412 ( 0.000075 0.000040 0.000048 ) 0.014367 0.021512 0.007211 ( 0.000040 0.000040 0.000036 ) 0.014412 0.007211 0.021587 ( 0.000048 0.000036 0.000062 ) unit cell: 5.919(11) 5.924(9) 5.918(11) 90.04(14) 120.0(2) 119.98(19) V = 146.7(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 69 obs out of 72 (total:72,skipped:0) (95.83%) UB - matrix: -0.049817 0.039290 0.069935 ( 0.000208 0.000129 0.000194 ) 0.145190 0.134286 0.069009 ( 0.000209 0.000129 0.000195 ) -0.072106 0.043996 -0.109224 ( 0.000236 0.000146 0.000220 ) M - matrix: 0.028761 0.014367 0.014411 ( 0.000073 0.000038 0.000047 ) 0.014367 0.021512 0.007209 ( 0.000038 0.000038 0.000035 ) 0.014411 0.007209 0.021583 ( 0.000047 0.000035 0.000062 ) unit cell: 5.919(11) 5.924(9) 5.919(11) 90.04(14) 120.0(2) 119.98(19) V = 146.6(4) No constraint UB - matrix: 0.015343 -0.024917 0.079451 ( 0.000104 0.000096 0.000082 ) -0.032717 0.072628 0.029031 ( 0.000087 0.000081 0.000069 ) -0.076611 -0.036055 0.003348 ( 0.000115 0.000107 0.000091 ) M - matrix: 0.007175 0.000004 0.000013 ( 0.000019 0.000012 0.000011 ) 0.000004 0.007196 0.000008 ( 0.000012 0.000015 0.000010 ) 0.000013 0.000008 0.007166 ( 0.000011 0.000010 0.000014 ) Constraint UB - matrix: 0.015343 -0.024917 0.079451 ( 0.000104 0.000096 0.000082 ) -0.032717 0.072628 0.029031 ( 0.000087 0.000081 0.000069 ) -0.076611 -0.036055 0.003348 ( 0.000115 0.000107 0.000091 ) M - matrix: 0.007169 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007169 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007169 ( 0.000000 0.000000 0.000004 ) UB fit with 67 obs out of 72 (total:72,skipped:0) (93.06%) unit cell: 8.374(11) 8.362(9) 8.379(8) 90.06(8) 90.10(9) 90.03(9) V = 587(1) unit cell: 8.371(3) 8.371(3) 8.371(3) 90.0 90.0 90.0 V = 586.7(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 33 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:54:13 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:54:13 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:54:13 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.015343 -0.024917 0.079451 ( 0.000104 0.000096 0.000082 ) -0.032717 0.072628 0.029031 ( 0.000087 0.000081 0.000069 ) -0.076611 -0.036055 0.003348 ( 0.000115 0.000107 0.000091 ) M - matrix: 0.007175 0.000004 0.000013 ( 0.000019 0.000012 0.000011 ) 0.000004 0.007196 0.000008 ( 0.000012 0.000015 0.000010 ) 0.000013 0.000008 0.007166 ( 0.000011 0.000010 0.000014 ) unit cell: 8.374(11) 8.362(9) 8.379(8) 90.06(8) 90.10(9) 90.03(9) V = 587(1) unit cell: 8.371(3) 8.371(3) 8.371(3) 90.0 90.0 90.0 V = 586.7(3) Lattice type P used 0 of 6 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 6 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.151 1.151 1.9 0.0 0 0.000 183.0 1 1.141 1.141 1.1 0.0 0 0.000 605.4 1 1.109 1.109 0.9 0.0 0 0.000 825.3 1 0.974 0.974 1.4 0.0 0 0.000 338.4 1 0.799 0.799 1.5 0.0 0 0.000 305.4 All: 6 1.641 0.799 1.2 0.0 0 0.000 433.6 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.151 1.3 0.0 0 0.000 391.2 3 1.641 1.141 1.2 0.0 0 0.000 447.8 4 1.641 1.109 1.1 0.0 0 0.000 513.2 5 1.641 0.974 1.2 0.0 0 0.000 468.8 6 1.641 0.799 1.2 0.0 0 0.000 433.6 All: 6 1.641 0.799 1.2 0.0 0 0.000 433.6 To 0.9 Ang: 5 1.641 0.974 1.2 0.0 0 0.000 468.8 To 1.0 Ang: 4 1.641 1.109 1.1 0.0 0 0.000 513.2 User settings: From 1000.000 to 0.650 Ang: 6 1.641 0.799 1.2 0.0 0 0.000 433.6 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 6 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:54:14 2018) ******************************************************************************************************* Average 2D mosaicity: 1.425 1.459 - obtained from 130 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:54:15 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.42, e2: 1.46, e3: 1.44, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB 0.015347 -0.024897 0.079521 -0.032726 0.072561 0.029033 -0.076632 -0.035973 0.003527 UM S 1.5347361E-002 -2.4896517E-002 7.9521233E-002 -3.2725835E-002 7.2560924E-002 2.9033371E-002 -7.6632127E-002 -3.5973328E-002 3.5272381E-003 "strategy, constraint" direct lattice (a, b, c) = (8.371, 8.371, 8.371), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -24.62:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 400.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 37.00 87.00 50.00 --- 400.00 1 runs, 50.00 deg TIME PREDICTION INFO: suggested exposure time: 53.63, diffraction limit: 1.14 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:54:16 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.47 ka= -70.13 ph= 90.00 AUTO INFO: 163 peaks in the peak location table 163 peak locations are merged to 79 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 79 unindexed peaks to the CrysAlis peak table (79 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:54:16 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169656! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTTSOLUTION 1: 1 77(sub) 73(all), cF( 1,12) 8.37 8.38 8.37 90.08 89.93 90.04 pr: 146.76, r: 587.04 UM TTTSOLUTION 2: 2 70(sub) 68(all), mC(39, 2) 19.64 5.92 10.25 89.96 99.98 89.90 pr: 586.93, r: 1173.85 UM TTTSOLUTION 3: 3 72(sub) 65(all), oI(42, 4) 5.92 8.38 17.76 90.09 90.07 89.90 pr: 440.42, r: 880.84 Peak table: 79(sub) 79(all) Best cell: 77 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.08 89.93 90.04 prim: 146.76, red: 587.04 UM TTTSOLUTION 1: 4 77(sub) 73(all), cF( 1,12) 8.37 8.38 8.37 90.08 89.93 90.04 pr: 146.76, r: 587.04 UM TTTSOLUTION 2: 5 70(sub) 73(all), cP( 3,10) 8.37 8.37 8.38 89.89 89.98 89.98 pr: 587.59, r: 587.59 UM TTTSOLUTION 3: 6 72(sub) 65(all), oI(42, 4) 5.92 8.38 17.76 90.09 90.07 89.90 pr: 440.42, r: 880.84 UM TTTSOLUTION 4: 7 69(sub) 63(all), hR( 9, 8) 5.92 5.92 29.00 90.00 90.01 119.98 pr: 293.46, r: 880.38 Peak table: 79(sub) 79(all) Best cell: 77 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.08 89.93 90.04 prim: 146.76, red: 587.04 UM TTTSOLUTION 1: 8 77(sub) 73(all), cF( 1,12) 8.37 8.38 8.37 90.08 89.93 90.04 pr: 146.76, r: 587.04 UM TTTSOLUTION 2: 9 70(sub) 73(all), cP( 3,10) 8.37 8.37 8.38 89.89 89.98 89.98 pr: 587.59, r: 587.59 UM TTTSOLUTION 3: 10 67(sub) 65(all), tI(18, 7) 13.24 13.24 8.38 89.86 90.04 90.11 pr: 734.29, r: 1468.59 UM TTTSOLUTION 4: 11 72(sub) 65(all), oI(42, 4) 5.92 8.38 17.76 90.09 90.07 89.90 pr: 440.42, r: 880.84 UM TTTSOLUTION 5: 12 69(sub) 63(all), hR( 9, 8) 5.92 5.92 29.00 90.00 90.01 119.98 pr: 293.46, r: 880.38 Peak table: 79(sub) 79(all) Best cell: 77 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.08 89.93 90.04 prim: 146.76, red: 587.04 UM TTTSOLUTION 1: 13 77(sub) 73(all), cF( 1,12) 8.37 8.38 8.37 90.08 89.93 90.04 pr: 146.76, r: 587.04 UM TTTSOLUTION 2: 14 70(sub) 73(all), cP( 3,10) 8.37 8.37 8.38 89.89 89.98 89.98 pr: 587.59, r: 587.59 UM TTTSOLUTION 3: 15 67(sub) 65(all), tI(18, 7) 13.24 13.24 8.38 89.86 90.04 90.11 pr: 734.29, r: 1468.59 UM TTTSOLUTION 4: 16 72(sub) 65(all), oI(42, 4) 5.92 8.38 17.76 90.09 90.07 89.90 pr: 440.42, r: 880.84 UM TTTSOLUTION 5: 17 69(sub) 63(all), hR( 9, 8) 5.92 5.92 29.00 90.00 90.01 119.98 pr: 293.46, r: 880.38 Peak table: 79(sub) 79(all) Best cell: 77 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.08 89.93 90.04 prim: 146.76, red: 587.04 Make subset: 0.00001 Make T-vectors: 0.07825 Make unit cell: 0.60239 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 78 obs out of 79 (total:79,skipped:0) (98.73%) UB - matrix: -0.159113 -0.119807 -0.089143 ( 0.000214 0.000164 0.000221 ) -0.058111 0.076343 0.010758 ( 0.000166 0.000127 0.000171 ) -0.006769 0.037213 -0.115867 ( 0.000210 0.000161 0.000217 ) M - matrix: 0.028740 0.014374 0.014343 ( 0.000071 0.000040 0.000048 ) 0.014374 0.021567 0.007189 ( 0.000040 0.000045 0.000039 ) 0.014343 0.007189 0.021487 ( 0.000048 0.000039 0.000064 ) unit cell: 5.915(9) 5.916(9) 5.925(11) 90.06(14) 119.96(18) 119.98(16) V = 146.7(4) UB fit with 78 obs out of 79 (total:79,skipped:0) (98.73%) UB - matrix: -0.159115 -0.119808 -0.089144 ( 0.000213 0.000164 0.000220 ) -0.058112 0.076343 0.010757 ( 0.000166 0.000127 0.000171 ) -0.006769 0.037213 -0.115867 ( 0.000210 0.000161 0.000217 ) M - matrix: 0.028741 0.014375 0.014343 ( 0.000071 0.000040 0.000048 ) 0.014375 0.021567 0.007190 ( 0.000040 0.000045 0.000039 ) 0.014343 0.007190 0.021487 ( 0.000048 0.000039 0.000064 ) unit cell: 5.915(9) 5.916(9) 5.925(11) 90.06(14) 119.96(18) 119.98(16) V = 146.7(4) UB fit with 78 obs out of 79 (total:79,skipped:0) (98.73%) UB - matrix: -0.159115 -0.119808 -0.089144 ( 0.000213 0.000164 0.000220 ) -0.058112 0.076343 0.010757 ( 0.000166 0.000127 0.000171 ) -0.006769 0.037213 -0.115867 ( 0.000210 0.000161 0.000217 ) M - matrix: 0.028741 0.014375 0.014343 ( 0.000071 0.000040 0.000048 ) 0.014375 0.021567 0.007190 ( 0.000040 0.000045 0.000039 ) 0.014343 0.007190 0.021487 ( 0.000048 0.000039 0.000064 ) unit cell: 5.915(9) 5.916(9) 5.925(11) 90.06(14) 119.96(18) 119.98(16) V = 146.7(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 78 obs out of 79 (total:79,skipped:0) (98.73%) UB - matrix: -0.159113 -0.119807 -0.089143 ( 0.000214 0.000164 0.000221 ) -0.058111 0.076343 0.010758 ( 0.000166 0.000127 0.000171 ) -0.006769 0.037213 -0.115867 ( 0.000210 0.000161 0.000217 ) M - matrix: 0.028740 0.014374 0.014343 ( 0.000071 0.000040 0.000048 ) 0.014374 0.021567 0.007189 ( 0.000040 0.000045 0.000039 ) 0.014343 0.007189 0.021487 ( 0.000048 0.000039 0.000064 ) unit cell: 5.915(9) 5.916(9) 5.925(11) 90.06(14) 119.96(18) 119.98(16) V = 146.7(4) No constraint UB - matrix: -0.024958 0.015309 -0.079485 ( 0.000086 0.000081 0.000077 ) 0.072578 -0.032808 -0.029061 ( 0.000077 0.000072 0.000069 ) -0.036007 -0.076512 -0.003336 ( 0.000098 0.000092 0.000087 ) M - matrix: 0.007187 -0.000008 -0.000005 ( 0.000014 0.000010 0.000010 ) -0.000008 0.007165 -0.000008 ( 0.000010 0.000015 0.000010 ) -0.000005 -0.000008 0.007174 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024958 0.015309 -0.079485 ( 0.000086 0.000081 0.000077 ) 0.072578 -0.032808 -0.029061 ( 0.000077 0.000072 0.000069 ) -0.036007 -0.076512 -0.003336 ( 0.000098 0.000092 0.000087 ) M - matrix: 0.007168 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007168 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007168 ( 0.000000 0.000000 0.000004 ) UB fit with 73 obs out of 79 (total:79,skipped:0) (92.41%) unit cell: 8.367(8) 8.380(9) 8.375(8) 89.93(8) 89.96(7) 89.93(8) V = 587.1(10) unit cell: 8.374(2) 8.374(2) 8.374(2) 90.0 90.0 90.0 V = 587.1(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 35 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:54:17 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:54:17 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:54:17 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.024958 0.015309 -0.079485 ( 0.000086 0.000081 0.000077 ) 0.072578 -0.032808 -0.029061 ( 0.000077 0.000072 0.000069 ) -0.036007 -0.076512 -0.003336 ( 0.000098 0.000092 0.000087 ) M - matrix: 0.007187 -0.000008 -0.000005 ( 0.000014 0.000010 0.000010 ) -0.000008 0.007165 -0.000008 ( 0.000010 0.000015 0.000010 ) -0.000005 -0.000008 0.007174 ( 0.000010 0.000010 0.000013 ) unit cell: 8.367(8) 8.380(9) 8.375(8) 89.93(8) 89.96(7) 89.93(8) V = 587.1(10) unit cell: 8.374(2) 8.374(2) 8.374(2) 90.0 90.0 90.0 V = 587.1(3) Lattice type P used 0 of 5 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 5 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.150 1.150 1.9 0.0 0 0.000 183.0 1 1.140 1.140 1.1 0.0 0 0.000 605.4 1 1.109 1.109 0.9 0.0 0 0.000 825.3 1 0.799 0.799 1.5 0.0 0 0.000 305.4 All: 5 1.641 0.799 1.2 0.0 0 0.000 457.4 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.150 1.3 0.0 0 0.000 391.2 3 1.641 1.140 1.2 0.0 0 0.000 447.8 4 1.641 1.109 1.1 0.0 0 0.000 513.2 5 1.641 0.799 1.2 0.0 0 0.000 457.4 All: 5 1.641 0.799 1.2 0.0 0 0.000 457.4 To 0.9 Ang: 4 1.641 1.109 1.1 0.0 0 0.000 513.2 To 1.0 Ang: 4 1.641 1.109 1.1 0.0 0 0.000 513.2 User settings: From 1000.000 to 0.650 Ang: 5 1.641 0.799 1.2 0.0 0 0.000 457.4 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 5 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:54:17 2018) ******************************************************************************************************* Average 2D mosaicity: 1.423 1.409 - obtained from 144 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:54:18 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 400.00 e1: 1.42, e2: 1.41, e3: 1.42, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.024937 0.015291 -0.079495 0.072518 -0.032749 -0.029048 -0.035977 -0.076608 -0.003450 UM S -2.4937003E-002 1.5290979E-002 -7.9494888E-002 7.2518078E-002 -3.2748541E-002 -2.9047664E-002 -3.5977487E-002 -7.6608253E-002 -3.4498380E-003 "strategy, constraint" direct lattice (a, b, c) = (8.374, 8.374, 8.374), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -24.62:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 400.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- 400.00 1 runs, 51.00 deg TIME PREDICTION INFO: suggested exposure time: 51.16, diffraction limit: 1.14 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:54:22 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.47 ka= -70.13 ph= 90.00 AUTO INFO: 168 peaks in the peak location table 168 peak locations are merged to 81 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 81 unindexed peaks to the CrysAlis peak table (81 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:54:22 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522169662! UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000 UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries UM TTT INFO: subsetting of data not required (ioksetupdirax)! UM TTTSOLUTION 1: 1 75(sub) 75(all), cF( 1,12) 8.36 8.38 8.37 90.06 89.92 90.06 pr: 146.62, r: 586.49 UM TTTSOLUTION 2: 2 66(sub) 69(all), mI(27, 2) 14.52 5.92 17.78 89.98 105.92 90.10 pr: 734.70, r: 1469.39 UM TTTSOLUTION 3: 3 69(sub) 69(all), mC(39, 2) 18.71 8.38 11.85 89.87 108.31 90.00 pr: 881.66, r: 1763.32 UM TTTSOLUTION 4: 4 71(sub) 68(all), tI(15, 7) 8.38 8.38 16.74 89.99 89.96 90.10 pr: 587.66, r: 1175.31 UM TTTSOLUTION 5: 5 68(sub) 66(all), tI(15, 7) 5.92 5.92 25.17 89.89 89.98 89.96 pr: 440.98, r: 881.97 Peak table: 81(sub) 81(all) Best cell: 75 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 90.06 89.92 90.06 prim: 146.62, red: 586.49 UM TTTSOLUTION 1: 6 75(sub) 75(all), cF( 1,12) 8.36 8.38 8.37 90.06 89.92 90.06 pr: 146.62, r: 586.49 UM TTTSOLUTION 2: 7 66(sub) 69(all), mI(27, 2) 14.52 5.92 17.78 89.98 105.92 90.10 pr: 734.70, r: 1469.39 UM TTTSOLUTION 3: 8 69(sub) 69(all), mC(39, 2) 18.71 8.38 11.85 89.87 108.31 90.00 pr: 881.66, r: 1763.32 UM TTTSOLUTION 4: 9 71(sub) 68(all), tI(15, 7) 8.38 8.38 16.74 89.99 89.96 90.10 pr: 587.66, r: 1175.31 UM TTTSOLUTION 5: 10 68(sub) 66(all), tI(15, 7) 5.92 5.92 25.17 89.89 89.98 89.96 pr: 440.98, r: 881.97 Peak table: 81(sub) 81(all) Best cell: 75 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 90.06 89.92 90.06 prim: 146.62, red: 586.49 UM TTTSOLUTION 1: 11 75(sub) 75(all), cF( 1,12) 8.36 8.38 8.37 90.06 89.92 90.06 pr: 146.62, r: 586.49 UM TTTSOLUTION 2: 12 66(sub) 69(all), mI(27, 2) 14.52 5.92 17.78 89.98 105.92 90.10 pr: 734.70, r: 1469.39 UM TTTSOLUTION 3: 13 69(sub) 69(all), mC(39, 2) 18.71 8.38 11.85 89.87 108.31 90.00 pr: 881.66, r: 1763.32 UM TTTSOLUTION 4: 14 71(sub) 68(all), tI(15, 7) 8.38 8.38 16.74 89.99 89.96 90.10 pr: 587.66, r: 1175.31 UM TTTSOLUTION 5: 15 68(sub) 66(all), tI(15, 7) 5.92 5.92 25.17 89.89 89.98 89.96 pr: 440.98, r: 881.97 Peak table: 81(sub) 81(all) Best cell: 75 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 90.06 89.92 90.06 prim: 146.62, red: 586.49 UM TTTSOLUTION 1: 16 75(sub) 75(all), cF( 1,12) 8.36 8.38 8.37 90.06 89.92 90.06 pr: 146.62, r: 586.49 UM TTTSOLUTION 2: 17 66(sub) 69(all), mI(27, 2) 14.52 5.92 17.78 89.98 105.92 90.10 pr: 734.70, r: 1469.39 UM TTTSOLUTION 3: 18 69(sub) 69(all), mC(39, 2) 18.71 8.38 11.85 89.87 108.31 90.00 pr: 881.66, r: 1763.32 UM TTTSOLUTION 4: 19 71(sub) 68(all), tI(15, 7) 8.38 8.38 16.74 89.99 89.96 90.10 pr: 587.66, r: 1175.31 UM TTTSOLUTION 5: 20 68(sub) 66(all), tI(15, 7) 5.92 5.92 25.17 89.89 89.98 89.96 pr: 440.98, r: 881.97 Peak table: 81(sub) 81(all) Best cell: 75 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 90.06 89.92 90.06 prim: 146.62, red: 586.49 Make subset: 0.00001 Make T-vectors: 0.06214 Make unit cell: 0.62275 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: 0.069968 0.030658 -0.089103 ( 0.000163 0.000158 0.000169 ) 0.068858 -0.065594 0.010716 ( 0.000153 0.000148 0.000158 ) -0.109111 -0.153091 -0.115837 ( 0.000228 0.000220 0.000235 ) M - matrix: 0.021542 0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) 0.014332 0.028679 0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 119.95(16) 89.99(13) 119.98(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: 0.069967 0.030657 -0.089101 ( 0.000163 0.000158 0.000168 ) 0.068858 -0.065594 0.010716 ( 0.000153 0.000148 0.000158 ) -0.109112 -0.153091 -0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) 0.014332 0.028679 0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 119.95(16) 89.99(13) 119.98(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: 0.069967 0.030657 -0.089101 ( 0.000163 0.000158 0.000168 ) 0.068858 -0.065594 0.010716 ( 0.000153 0.000148 0.000158 ) -0.109112 -0.153091 -0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) 0.014332 0.028679 0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 119.95(16) 89.99(13) 119.98(17) V = 146.7(3) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: 0.069968 0.030658 -0.089103 ( 0.000163 0.000158 0.000169 ) 0.068858 -0.065594 0.010716 ( 0.000153 0.000148 0.000158 ) -0.109111 -0.153091 -0.115837 ( 0.000228 0.000220 0.000235 ) M - matrix: 0.021542 0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) 0.014332 0.028679 0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 119.95(16) 89.99(13) 119.98(17) V = 146.7(3) No constraint UB - matrix: -0.024924 0.015313 -0.079460 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029044 ( 0.000081 0.000075 0.000072 ) -0.035986 -0.076495 -0.003328 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000009 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000009 0.007169 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015313 -0.079460 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029044 ( 0.000081 0.000075 0.000072 ) -0.035986 -0.076495 -0.003328 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007168 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007168 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007168 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.377(8) 89.92(8) 89.93(8) 89.92(8) V = 587(1) unit cell: 8.375(2) 8.375(2) 8.375(2) 90.0 90.0 90.0 V = 587.5(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 36 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:54:23 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:54:23 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:54:23 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.024924 0.015313 -0.079460 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029044 ( 0.000081 0.000075 0.000072 ) -0.035986 -0.076495 -0.003328 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000009 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000009 0.007169 ( 0.000010 0.000010 0.000013 ) unit cell: 8.367(8) 8.381(9) 8.377(8) 89.92(8) 89.93(8) 89.92(8) V = 587(1) unit cell: 8.375(2) 8.375(2) 8.375(2) 90.0 90.0 90.0 V = 587.5(3) Lattice type P used 0 of 5 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 5 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.185 1.185 1.4 0.0 0 0.000 325.5 1 1.151 1.151 1.9 0.0 0 0.000 183.0 1 1.141 1.141 1.1 0.0 0 0.000 605.4 1 1.109 1.109 0.9 0.0 0 0.000 825.3 All: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.185 1.1 0.0 0 0.000 586.0 3 1.641 1.151 1.4 0.0 0 0.000 367.2 4 1.641 1.141 1.3 0.0 0 0.000 411.5 5 1.641 1.109 1.2 0.0 0 0.000 464.5 All: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 To 0.9 Ang: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 To 1.0 Ang: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 User settings: From 1000.000 to 0.650 Ang: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 5 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:54:23 2018) ******************************************************************************************************* Average 2D mosaicity: 1.464 1.403 - obtained from 155 reflection(s) CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! 168 peak locations are merged to 81 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 81 unindexed peaks to the CrysAlis peak table (81 with profile info) No constraint UB - matrix: -0.024924 0.015314 -0.079454 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079454 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.375(2) 8.375(2) 8.375(2) 90.0 90.0 90.0 V = 587.5(3) ******************************************************************************************************* Auto analyse stage: OVERLAP COMPUTATION (Tue Mar 27 12:54:24 2018) ******************************************************************************************************* OVERLAPS COMPUTING: scanwidth 2.00, dd: 53.0, e1: 1.46, e2: 1.40, e3: 1.43 RUN: 1 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=-24.452, ka=69.867,ph=0.000 HKL LABEL INFO: 25264/262144 (=9.6%) of labels were evaluated HKL LABEL INFO: 70 generated reflections, 453 generated labels RUN: 2 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=-24.452, ka=69.867,ph=90.000 HKL LABEL INFO: 26060/262144 (=9.9%) of labels were evaluated HKL LABEL INFO: 65 generated reflections, 436 generated labels RUN: 3 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=24.469, ka=-70.132,ph=90.000 HKL LABEL INFO: 26461/262144 (=10.1%) of labels were evaluated HKL LABEL INFO: 64 generated reflections, 450 generated labels Overlapped area in percent: 0.000 Table presents overlapped area[%] (area of overlapped reflections/area of all reflections) scanwidth: 0.5 1.0 2.0 dd: 53.0 0.000 0.000 0.000 80.0 0.000 0.000 0.000 140.0 0.000 0.000 0.000 Strategy thread started CCD PAR INFO: Mode kept - Atlas 4x4 binning 512x512 pixels -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE,absence type: F DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 10.00 e1: 1.46, e2: 1.40, e3: 1.43, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 10, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.024899 0.015288 -0.079488 0.072524 -0.032722 -0.029010 -0.035950 -0.076600 -0.003472 UM S -2.4898685E-002 1.5287758E-002 -7.9488002E-002 7.2523703E-002 -3.2721655E-002 -2.9010486E-002 -3.5949555E-002 -7.6600132E-002 -3.4715633E-003 "strategy, constraint" direct lattice (a, b, c) = (8.375, 8.375, 8.375), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 24.93:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -24.62:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 116/117, possible completeness: 99.15% # seeds in decision tree: 340 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 34.00 112.00 78.00 --- 10.00 1 runs, 78.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- 10.00 1 runs, 51.00 deg -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE, absence type: F only completeness: FALSE, DD: 53.00, exp time: 10.00, scan width: 1.00, skip correlation: FALSE executing mode: AUTO, plateau alg: TRUE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.024899 0.015288 -0.079488 0.072524 -0.032722 -0.029010 -0.035950 -0.076600 -0.003472 direct lattice (a, b, c) = (8.375, 8.375, 8.375), (alpha, beta, gamma) = (90.000, 90.000, 90.000) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) Runs sorted by |theta| run stype omega theta kappa phi sstart send range axis 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- Runs after optimization: run stype omega theta kappa phi sstart send range axis 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- Total range before optimization: 51.00 deg, now: 51.00 deg. TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 143.64, I/sigma target: 15.00, merged I/sigma: 21.93 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE, absence type: F only completeness: FALSE, DD: 53.00, exp time: 10.00, scan width: 1.00, skip correlation: FALSE executing mode: AUTO, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.024899 0.015288 -0.079488 0.072524 -0.032722 -0.029010 -0.035950 -0.076600 -0.003472 direct lattice (a, b, c) = (8.375, 8.375, 8.375), (alpha, beta, gamma) = (90.000, 90.000, 90.000) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) hklmax 12 12 12 completeness table (Laue group: Fm-3, Friedel couples are equivalent) range data theory redun '%' total 8.38 - 1.71 10 11 2.90 90.91 29 1.61 - 1.26 11 11 2.27 100.00 25 1.21 - 1.05 11 11 2.45 100.00 27 1.02 - 0.94 11 11 2.18 100.00 24 0.94 - 0.84 11 11 2.82 100.00 31 0.84 - 0.81 11 11 1.64 100.00 18 0.81 - 0.76 11 11 2.00 100.00 22 0.76 - 0.72 11 11 2.00 100.00 22 0.72 - 0.69 11 11 1.55 100.00 17 0.69 - 0.65 18 18 1.56 100.00 28 --------------------------------------------------------------- 8.38 - 0.65 116 117 2.09 99.15 243 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 8.38 - 1.42 38 222 1.00 17.12 38 1.42 - 1.12 29 222 1.00 13.06 29 1.12 - 0.97 31 222 1.00 13.96 31 0.97 - 0.89 25 222 1.00 11.26 25 0.89 - 0.82 25 222 1.00 11.26 25 0.82 - 0.78 23 222 1.00 10.36 23 0.78 - 0.73 17 222 1.00 7.66 17 0.73 - 0.71 18 222 1.00 8.11 18 0.71 - 0.67 20 222 1.00 9.01 20 0.67 - 0.65 17 231 1.00 7.36 17 --------------------------------------------------------------- 8.38 - 0.65 243 2229 1.00 10.90 243 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 24.93, abs maximum theta: 24.93, max resolution: 0.609 STRATEGY INFO: Going to lattice wizard No constraint UB - matrix: -0.024924 0.015314 -0.079454 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079454 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.376(2) 8.376(2) 8.376(2) 90.0 90.0 90.0 V = 587.5(3) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) No constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.376(2) 8.376(2) 8.376(2) 90.0 90.0 90.0 V = 587.5(3) OTKP changes: 5 2 2 2 Cycle 1 - Res: 0.039809, da=0.037358, sx=0.002588, sy=0.003753, h=0.007393, k=0.005905, l=0.008881, LM=0.000000 Cycle 2 - Res: 0.040485, da=0.038380, sx=0.002416, sy=0.003299, h=0.007083, k=0.005871, l=0.008043, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.040497, da=0.038392, sx=0.002415, sy=0.003300, h=0.007084, k=0.005869, l=0.008043, LM=0.000100 Cycle 4 - Res: 0.040497, da=0.038392, sx=0.002415, sy=0.003300, h=0.007084, k=0.005869, l=0.008043, LM=0.000010 Cycle 5 - Res: 0.040497, da=0.038392, sx=0.002415, sy=0.003300, h=0.007084, k=0.005869, l=0.008043, LM=0.000001 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.247508 -0.0995084 0.000147382 1 Det. D. Scale 53.000000 52.940679 -0.0593215 0.000125278 1 Det. Offset X 1028.284000 1025.288861 -2.99514 0.00325476 1 Det. Offset Y 1027.509000 1024.924210 -2.58479 0.00330433 1 Det. Rot. X 0.746000 0.573537 -0.172463 7.97169e-005 1 Det. Rot. Y -0.076000 -0.099040 -0.0230397 0.000154069 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.117775 -0.107935 8.47252e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 92.594946 92.560559 -0.034387 9.18087e-005 1 Cryst. Rot. Y -25.118759 -25.167371 -0.0486125 7.81612e-005 1 Cryst. Rot. Z -108.948264 -108.903346 0.0449185 8.15354e-005 1 Rec. latt. a* 0.119520 0.119458 -6.19359e-005 2.39209e-007 1 Rec. latt. b* 0.119311 0.119322 1.07888e-005 1.62281e-007 1 Rec. latt. c* 0.119357 0.119377 1.93321e-005 2.24493e-007 1 Rec. latt. al* 90.077290 90.115936 0.038646 0.000112214 1 Rec. latt. be* 90.067347 90.079823 0.0124761 9.71866e-005 1 Rec. latt. ga* 90.084489 90.050950 -0.0335384 0.000102432 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.024870 0.015248 -0.079544 ( 0.000081 0.000074 0.000072 ) 0.072563 -0.032874 -0.028965 ( 0.000077 0.000071 0.000068 ) -0.036021 -0.076536 -0.003227 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007181 -0.000008 -0.000007 ( 0.000014 0.000010 0.000009 ) -0.000008 0.007171 -0.000014 ( 0.000010 0.000015 0.000009 ) -0.000007 -0.000014 0.007177 ( 0.000009 0.000009 0.000012 ) Constraint UB - matrix: -0.024870 0.015248 -0.079544 ( 0.000081 0.000074 0.000072 ) 0.072563 -0.032874 -0.028965 ( 0.000077 0.000071 0.000068 ) -0.036021 -0.076536 -0.003227 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007172 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007172 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007172 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.370(8) 8.376(9) 8.373(7) 89.89(8) 89.94(7) 89.94(8) V = 587.0(10) unit cell: 8.373(2) 8.373(2) 8.373(2) 90.0 90.0 90.0 V = 587.0(3) No constraint UB - matrix: -0.024870 0.015248 -0.079547 ( 0.000081 0.000074 0.000072 ) 0.072563 -0.032875 -0.028966 ( 0.000077 0.000071 0.000068 ) -0.036021 -0.076538 -0.003228 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007181 -0.000008 -0.000007 ( 0.000014 0.000010 0.000009 ) -0.000008 0.007171 -0.000014 ( 0.000010 0.000015 0.000009 ) -0.000007 -0.000014 0.007177 ( 0.000009 0.000009 0.000012 ) Constraint UB - matrix: -0.024870 0.015248 -0.079547 ( 0.000081 0.000074 0.000072 ) 0.072563 -0.032875 -0.028966 ( 0.000077 0.000071 0.000068 ) -0.036021 -0.076538 -0.003228 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007172 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007172 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007172 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.370(8) 8.376(9) 8.372(7) 89.89(8) 89.94(7) 89.94(8) V = 587.0(10) unit cell: 8.373(2) 8.373(2) 8.373(2) 90.0 90.0 90.0 V = 587.0(3) No constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.376(2) 8.376(2) 8.376(2) 90.0 90.0 90.0 V = 587.5(3) Cycle 1 - Res: 0.039809, da=0.037358, sx=0.002588, sy=0.003753, h=0.007393, k=0.005905, l=0.008881, LM=0.000000 Cycle 2 - Res: 0.040563, da=0.038458, sx=0.002398, sy=0.003344, h=0.007070, k=0.005923, l=0.008022, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.040577, da=0.038473, sx=0.002398, sy=0.003345, h=0.007071, k=0.005923, l=0.008021, LM=0.000100 Cycle 4 - Res: 0.040577, da=0.038473, sx=0.002398, sy=0.003345, h=0.007071, k=0.005923, l=0.008021, LM=0.000010 Cycle 5 - Res: 0.040577, da=0.038473, sx=0.002398, sy=0.003345, h=0.007071, k=0.005923, l=0.008021, LM=0.000001 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.949791 -0.0502094 0.000123788 1 Det. Offset X 1028.284000 1027.389965 -0.894035 0.000947139 1 Det. Offset Y 1027.509000 1024.788023 -2.72098 0.00327866 1 Det. Rot. X 0.746000 0.563773 -0.182227 7.78933e-005 1 Det. Rot. Y -0.076000 -0.086418 -0.0104178 0.000152024 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.111843 -0.102003 8.37163e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 92.594946 92.544545 -0.0504007 8.81334e-005 1 Cryst. Rot. Y -25.118759 -25.160874 -0.0421154 7.70685e-005 1 Cryst. Rot. Z -108.948264 -108.904347 0.0439179 8.09939e-005 1 Rec. latt. a* 0.119520 0.119430 -8.96606e-005 2.34095e-007 1 Rec. latt. b* 0.119311 0.119329 1.86485e-005 1.60864e-007 1 Rec. latt. c* 0.119357 0.119356 -1.70816e-006 2.20819e-007 1 Rec. latt. al* 90.077290 90.101380 0.0240901 0.000109408 1 Rec. latt. be* 90.067347 90.061004 -0.00634315 9.25143e-005 1 Rec. latt. ga* 90.084489 90.059084 -0.0254045 0.000101104 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.024866 0.015229 -0.079536 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028942 ( 0.000077 0.000071 0.000068 ) -0.036008 -0.076542 -0.003236 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007178 -0.000008 -0.000005 ( 0.000014 0.000010 0.000009 ) -0.000008 0.007172 -0.000012 ( 0.000010 0.000015 0.000009 ) -0.000005 -0.000012 0.007174 ( 0.000009 0.000009 0.000012 ) Constraint UB - matrix: -0.024866 0.015229 -0.079536 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028942 ( 0.000077 0.000071 0.000068 ) -0.036008 -0.076542 -0.003236 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007170 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007170 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007170 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.372(8) 8.376(9) 8.374(7) 89.91(8) 89.96(7) 89.93(8) V = 587.2(10) unit cell: 8.374(2) 8.374(2) 8.374(2) 90.0 90.0 90.0 V = 587.2(3) No constraint UB - matrix: -0.024866 0.015229 -0.079539 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028943 ( 0.000077 0.000071 0.000068 ) -0.036007 -0.076543 -0.003237 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007178 -0.000008 -0.000005 ( 0.000014 0.000010 0.000009 ) -0.000008 0.007172 -0.000012 ( 0.000010 0.000015 0.000009 ) -0.000005 -0.000012 0.007175 ( 0.000009 0.000009 0.000012 ) Constraint UB - matrix: -0.024866 0.015229 -0.079539 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028943 ( 0.000077 0.000071 0.000068 ) -0.036007 -0.076543 -0.003237 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007170 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007170 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007170 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.372(8) 8.375(9) 8.374(7) 89.91(8) 89.96(7) 89.93(8) V = 587.2(10) unit cell: 8.374(2) 8.374(2) 8.374(2) 90.0 90.0 90.0 V = 587.2(3) No constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.376(2) 8.376(2) 8.376(2) 90.0 90.0 90.0 V = 587.5(3) Cycle 1 - Res: 0.039809, da=0.037358, sx=0.002588, sy=0.003753, h=0.007393, k=0.005905, l=0.008881, LM=0.000000 Cycle 2 - Res: 0.040563, da=0.038458, sx=0.002398, sy=0.003344, h=0.007070, k=0.005923, l=0.008022, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.040577, da=0.038473, sx=0.002398, sy=0.003345, h=0.007071, k=0.005923, l=0.008021, LM=0.000100 Cycle 4 - Res: 0.040577, da=0.038473, sx=0.002398, sy=0.003345, h=0.007071, k=0.005923, l=0.008021, LM=0.000010 Cycle 5 - Res: 0.040577, da=0.038473, sx=0.002398, sy=0.003345, h=0.007071, k=0.005923, l=0.008021, LM=0.000001 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.949791 -0.0502094 0.000123788 1 Det. Offset X 1028.284000 1027.389965 -0.894035 0.000947139 1 Det. Offset Y 1027.509000 1024.788023 -2.72098 0.00327866 1 Det. Rot. X 0.746000 0.563773 -0.182227 7.78933e-005 1 Det. Rot. Y -0.076000 -0.086418 -0.0104178 0.000152024 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.111843 -0.102003 8.37163e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 92.594946 92.544545 -0.0504007 8.81334e-005 1 Cryst. Rot. Y -25.118759 -25.160874 -0.0421154 7.70685e-005 1 Cryst. Rot. Z -108.948264 -108.904347 0.0439179 8.09939e-005 1 Rec. latt. a* 0.119520 0.119430 -8.96606e-005 2.34095e-007 1 Rec. latt. b* 0.119311 0.119329 1.86485e-005 1.60864e-007 1 Rec. latt. c* 0.119357 0.119356 -1.70816e-006 2.20819e-007 1 Rec. latt. al* 90.077290 90.101380 0.0240901 0.000109408 1 Rec. latt. be* 90.067347 90.061004 -0.00634315 9.25143e-005 1 Rec. latt. ga* 90.084489 90.059084 -0.0254045 0.000101104 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.024866 0.015229 -0.079536 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028942 ( 0.000077 0.000071 0.000068 ) -0.036008 -0.076542 -0.003236 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007178 -0.000008 -0.000005 ( 0.000014 0.000010 0.000009 ) -0.000008 0.007172 -0.000012 ( 0.000010 0.000015 0.000009 ) -0.000005 -0.000012 0.007174 ( 0.000009 0.000009 0.000012 ) Constraint UB - matrix: -0.024866 0.015229 -0.079536 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028942 ( 0.000077 0.000071 0.000068 ) -0.036008 -0.076542 -0.003236 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007170 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007170 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007170 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.372(8) 8.376(9) 8.374(7) 89.91(8) 89.96(7) 89.93(8) V = 587.2(10) unit cell: 8.374(2) 8.374(2) 8.374(2) 90.0 90.0 90.0 V = 587.2(3) No constraint UB - matrix: -0.024866 0.015229 -0.079539 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028943 ( 0.000077 0.000071 0.000068 ) -0.036007 -0.076543 -0.003237 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007178 -0.000008 -0.000005 ( 0.000014 0.000010 0.000009 ) -0.000008 0.007172 -0.000012 ( 0.000010 0.000015 0.000009 ) -0.000005 -0.000012 0.007175 ( 0.000009 0.000009 0.000012 ) Constraint UB - matrix: -0.024866 0.015229 -0.079539 ( 0.000080 0.000074 0.000071 ) 0.072549 -0.032885 -0.028943 ( 0.000077 0.000071 0.000068 ) -0.036007 -0.076543 -0.003237 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007170 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007170 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007170 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.372(8) 8.375(9) 8.374(7) 89.91(8) 89.96(7) 89.93(8) V = 587.2(10) unit cell: 8.374(2) 8.374(2) 8.374(2) 90.0 90.0 90.0 V = 587.2(3) No constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.376(2) 8.376(2) 8.376(2) 90.0 90.0 90.0 V = 587.5(3) Cycle 1 - Res: 0.039809, da=0.037358, sx=0.002588, sy=0.003753, h=0.007393, k=0.005905, l=0.008881, LM=0.000000 Cycle 2 - Res: 0.040305, da=0.038069, sx=0.002342, sy=0.003513, h=0.007313, k=0.005873, l=0.008336, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.040309, da=0.038072, sx=0.002342, sy=0.003513, h=0.007313, k=0.005873, l=0.008336, LM=0.000100 Cycle 4 - Res: 0.040309, da=0.038072, sx=0.002342, sy=0.003513, h=0.007313, k=0.005873, l=0.008336, LM=0.000010 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.284000 1026.855520 -1.42848 0.000792854 1 Det. Offset Y 1027.509000 1025.666544 -1.84246 0.00083212 1 Det. Rot. X 0.746000 0.746000 0 0 0 Det. Rot. Y -0.076000 -0.076000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.009840 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 92.594946 92.557230 -0.0377163 7.76742e-005 1 Cryst. Rot. Y -25.118759 -25.118244 0.000515039 6.42837e-005 1 Cryst. Rot. Z -108.948264 -108.970671 -0.0224062 7.22431e-005 1 Rec. latt. a* 0.119520 0.119303 -0.000216431 1.42934e-007 1 Rec. latt. b* 0.119311 0.119363 5.17517e-005 1.26355e-007 1 Rec. latt. c* 0.119357 0.119182 -0.000175559 1.38251e-007 1 Rec. latt. al* 90.077290 89.983602 -0.0936879 9.35471e-005 1 Rec. latt. be* 90.067347 90.087762 0.0204155 8.67138e-005 1 Rec. latt. ga* 90.084489 90.105057 0.0205682 8.27685e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.024949 0.015286 -0.079350 ( 0.000082 0.000075 0.000073 ) 0.072467 -0.032861 -0.029088 ( 0.000079 0.000072 0.000070 ) -0.035909 -0.076564 -0.003382 ( 0.000099 0.000091 0.000088 ) M - matrix: 0.007163 -0.000013 -0.000007 ( 0.000014 0.000010 0.000009 ) -0.000013 0.007176 0.000002 ( 0.000010 0.000015 0.000010 ) -0.000007 0.000002 0.007154 ( 0.000009 0.000010 0.000012 ) Constraint UB - matrix: -0.024949 0.015286 -0.079350 ( 0.000082 0.000075 0.000073 ) 0.072467 -0.032861 -0.029088 ( 0.000079 0.000072 0.000070 ) -0.035909 -0.076564 -0.003382 ( 0.000099 0.000091 0.000088 ) M - matrix: 0.007164 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007164 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007164 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.381(8) 8.373(9) 8.386(7) 90.01(8) 89.95(7) 89.89(8) V = 588.5(10) unit cell: 8.380(2) 8.380(2) 8.380(2) 90.0 90.0 90.0 V = 588.5(2) No constraint UB - matrix: -0.024949 0.015286 -0.079353 ( 0.000082 0.000075 0.000073 ) 0.072467 -0.032861 -0.029089 ( 0.000079 0.000072 0.000070 ) -0.035909 -0.076565 -0.003384 ( 0.000099 0.000091 0.000088 ) M - matrix: 0.007163 -0.000013 -0.000007 ( 0.000014 0.000010 0.000009 ) -0.000013 0.007176 0.000002 ( 0.000010 0.000015 0.000010 ) -0.000007 0.000002 0.007155 ( 0.000009 0.000010 0.000012 ) Constraint UB - matrix: -0.024949 0.015286 -0.079353 ( 0.000082 0.000075 0.000073 ) 0.072467 -0.032861 -0.029089 ( 0.000079 0.000072 0.000070 ) -0.035909 -0.076565 -0.003384 ( 0.000099 0.000091 0.000088 ) M - matrix: 0.007164 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007164 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007164 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.381(8) 8.373(9) 8.386(7) 90.02(8) 89.95(7) 89.89(8) V = 588.4(10) unit cell: 8.380(2) 8.380(2) 8.380(2) 90.0 90.0 90.0 V = 588.4(3) No constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) Constraint UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007167 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007167 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007167 ( 0.000000 0.000000 0.000004 ) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) unit cell: 8.376(2) 8.376(2) 8.376(2) 90.0 90.0 90.0 V = 587.5(3) UB fit with 75 obs out of 81 (total:81,skipped:0) (92.59%) UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) WD P/CAL INFO: D:\Data\xs1714a\pre_xs1714a_cracker.par written Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" 339 peak differences on 15 frames put into peak table Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" WD P/CAL INFO: D:\Data\xs1714a\pre_xs1714a_cracker.par written Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! STRATEGY INFO: Returned from lattice wizard STRATEGY INFO: User requested 'recompute intensity statistics' ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:54:41 2018) ******************************************************************************************************* Bravais lattice type: F PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:54:41 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) Lattice type P used 0 of 5 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 5 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 1 1.185 1.185 1.4 0.0 0 0.000 325.5 1 1.151 1.151 1.9 0.0 0 0.000 183.0 1 1.141 1.141 1.1 0.0 0 0.000 605.4 1 1.109 1.109 0.9 0.0 0 0.000 825.3 All: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.641 1.641 0.7 0.0 0 0.000 1352.5 2 1.641 1.185 1.1 0.0 0 0.000 586.0 3 1.641 1.151 1.4 0.0 0 0.000 367.2 4 1.641 1.141 1.3 0.0 0 0.000 411.5 5 1.641 1.109 1.2 0.0 0 0.000 464.5 All: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 To 0.9 Ang: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 To 1.0 Ang: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 User settings: From 1000.000 to 0.650 Ang: 5 1.641 1.109 1.2 0.0 0 0.000 464.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 5 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp XX PROFFIT3DMOS - 3D mosaicity analysis XX PROFFIT3DMOS - Started at Tue Mar 27 12:54:41 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.024924 0.015314 -0.079453 ( 0.000088 0.000081 0.000078 ) 0.072599 -0.032805 -0.029042 ( 0.000081 0.000075 0.000072 ) -0.035987 -0.076492 -0.003325 ( 0.000098 0.000090 0.000087 ) M - matrix: 0.007187 -0.000011 -0.000008 ( 0.000014 0.000010 0.000010 ) -0.000011 0.007162 -0.000010 ( 0.000010 0.000015 0.000010 ) -0.000008 -0.000010 0.007167 ( 0.000010 0.000010 0.000013 ) unit cell: 8.367(8) 8.381(9) 8.378(8) 89.92(8) 89.93(8) 89.92(8) V = 588(1) Lattice type P used *** 3D peak analysis started - run 1 *** Run 1 Omega scan: (28.000 - 33.000,5 frames, 3.000 sec, 1.000 deg) at th=-24.304, ka=70.000,ph=0.000 (rot geo dd=53.000) PROFFITFMHKL INFO: hkl list is updated with average model information! CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); 0 of 8 peaks identified as outliers and rejected *** 3D peak analysis started - run 2 *** Run 2 Omega scan: (28.000 - 33.000,5 frames, 3.000 sec, 1.000 deg) at th=-24.304, ka=70.000,ph=90.000 (rot geo dd=53.000) PROFFITFMHKL INFO: hkl list is updated with average model information! CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); 0 of 13 peaks identified as outliers and rejected *** 3D peak analysis started - run 3 *** Run 3 Omega scan: (28.000 - 33.000,5 frames, 3.000 sec, 1.000 deg) at th=24.617, ka=-70.000,ph=90.000 (rot geo dd=53.000) PROFFITFMHKL INFO: hkl list is updated with average model information! CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); 0 of 18 peaks identified as outliers and rejected Average 3D mosaicity: 0.981 1.358 1.164 - obtained from 39 reflection(s) OVERLAPS COMPUTING: scanwidth 2.00, dd: 53.0, e1: 0.98, e2: 1.36, e3: 1.16 RUN: 1 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=-24.452, ka=69.867,ph=0.000 HKL LABEL INFO: 25262/262144 (=9.6%) of labels were evaluated HKL LABEL INFO: 70 generated reflections, 453 generated labels RUN: 2 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=-24.452, ka=69.867,ph=90.000 HKL LABEL INFO: 26060/262144 (=9.9%) of labels were evaluated HKL LABEL INFO: 65 generated reflections, 436 generated labels RUN: 3 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=24.469, ka=-70.132,ph=90.000 HKL LABEL INFO: 26460/262144 (=10.1%) of labels were evaluated HKL LABEL INFO: 64 generated reflections, 450 generated labels Overlapped area in percent: 0.000 Table presents overlapped area[%] (area of overlapped reflections/area of all reflections) scanwidth: 0.5 1.0 2.0 dd: 53.0 0.000 0.000 0.000 80.0 0.000 0.000 0.000 140.0 0.000 0.000 0.000 TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 143.67, I/sigma target: 15.00, merged I/sigma: 21.93 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.650, Laue group: m-3, Friedel couples equivalent: TRUE, absence type: F only completeness: TRUE, DD: 53.00, exp time: 143.64, scan width: 1.00, skip correlation: FALSE executing mode: DCSTRATEGY, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.024899 0.015288 -0.079488 0.072524 -0.032722 -0.029010 -0.035949 -0.076600 -0.003472 direct lattice (a, b, c) = (8.376, 8.376, 8.376), (alpha, beta, gamma) = (90.000, 90.000, 90.000) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) run stype omega theta kappa phi sstart send range axis 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- hklmax 12 12 12 completeness table (Laue group: Fm-3, Friedel couples are equivalent) range data theory redun '%' total 8.38 - 1.71 10 11 2.90 90.91 29 1.61 - 1.26 11 11 2.27 100.00 25 1.21 - 1.05 11 11 2.45 100.00 27 1.02 - 0.94 11 11 2.18 100.00 24 0.94 - 0.84 11 11 2.82 100.00 31 0.84 - 0.81 11 11 1.64 100.00 18 0.81 - 0.76 11 11 2.00 100.00 22 0.76 - 0.72 11 11 2.00 100.00 22 0.72 - 0.69 11 11 1.55 100.00 17 0.69 - 0.65 18 18 1.56 100.00 28 --------------------------------------------------------------- 8.38 - 0.65 116 117 2.09 99.15 243 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 8.38 - 1.42 38 222 1.00 17.12 38 1.42 - 1.12 29 222 1.00 13.06 29 1.12 - 0.97 31 222 1.00 13.96 31 0.97 - 0.89 25 222 1.00 11.26 25 0.89 - 0.82 25 222 1.00 11.26 25 0.82 - 0.78 23 222 1.00 10.36 23 0.78 - 0.73 17 222 1.00 7.66 17 0.73 - 0.71 18 222 1.00 8.11 18 0.71 - 0.67 20 222 1.00 9.01 20 0.67 - 0.65 17 231 1.00 7.36 17 --------------------------------------------------------------- 8.38 - 0.65 243 2229 1.00 10.90 243 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 24.93, abs maximum theta: 24.93, max resolution: 0.609 CCD PAR INFO: Mode kept - Atlas 4x4 binning 512x512 pixels STRATEGY INFO: Going to lattice wizard UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) OTKP changes: 5 2 2 2 Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042218, da=0.039670, sx=0.003190, sy=0.004021, h=0.009152, k=0.005162, l=0.008480, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042271, da=0.039728, sx=0.003194, sy=0.004019, h=0.009152, k=0.005159, l=0.008471, LM=0.000100 Cycle 4 - Res: 0.042265, da=0.039721, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000010 Cycle 5 - Res: 0.042266, da=0.039723, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000001 Cycle 6 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 7 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 8 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 9 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.308202 -0.160202 0.000147154 1 Det. D. Scale 53.000000 52.967052 -0.0329479 0.000123319 1 Det. Offset X 1028.284000 1023.156491 -5.12751 0.00323434 1 Det. Offset Y 1027.509000 1024.199463 -3.30954 0.00324468 1 Det. Rot. X 0.746000 0.685602 -0.0603977 7.72732e-005 1 Det. Rot. Y -0.076000 -0.185954 -0.109954 0.000149464 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.205465 -0.195625 8.3786e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.388118 -0.0535168 0.00011252 1 Cryst. Rot. Y 48.022386 48.044690 0.022304 8.56279e-005 1 Cryst. Rot. Z 135.457610 135.517016 0.0594057 0.000131353 1 Rec. latt. a* 0.206926 0.206791 -0.000135038 4.00588e-007 1 Rec. latt. b* 0.238756 0.238746 -1.0476e-005 3.20577e-007 1 Rec. latt. c* 0.206587 0.206468 -0.000119163 3.63669e-007 1 Rec. latt. al* 125.184761 125.232152 0.0473915 0.000111506 1 Rec. latt. be* 70.603030 70.597976 -0.00505341 0.000126634 1 Rec. latt. ga* 125.213063 125.196554 -0.0165087 8.60688e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.070023 0.030670 0.089059 ( 0.000151 0.000146 0.000155 ) -0.068651 -0.065815 -0.010467 ( 0.000151 0.000146 0.000155 ) 0.109099 -0.153085 0.115764 ( 0.000220 0.000212 0.000226 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000045 0.000041 ) -0.014331 0.028707 -0.014301 ( 0.000045 0.000068 0.000046 ) 0.007112 -0.014301 0.021442 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.070025 0.030671 0.089061 ( 0.000151 0.000146 0.000156 ) -0.068652 -0.065815 -0.010467 ( 0.000151 0.000146 0.000156 ) 0.109099 -0.153085 0.115766 ( 0.000218 0.000211 0.000225 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000044 0.000041 ) -0.014331 0.028707 -0.014302 ( 0.000044 0.000068 0.000046 ) 0.007112 -0.014302 0.021443 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.040989, da=0.038254, sx=0.003108, sy=0.004204, h=0.009444, k=0.005224, l=0.008538, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.041263, da=0.038584, sx=0.003119, sy=0.004138, h=0.009444, k=0.005195, l=0.008421, LM=0.000100 Cycle 4 - Res: 0.041200, da=0.038515, sx=0.003111, sy=0.004147, h=0.009444, k=0.005197, l=0.008423, LM=0.000010 Cycle 5 - Res: 0.041212, da=0.038529, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000001 Cycle 6 - Res: 0.041210, da=0.038526, sx=0.003113, sy=0.004146, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 7 - Res: 0.041211, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 8 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 9 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 10 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.284000 1026.030804 -2.2532 0.000766642 1 Det. Offset Y 1027.509000 1025.392576 -2.11642 0.00080052 1 Det. Rot. X 0.746000 0.746000 0 0 0 Det. Rot. Y -0.076000 -0.076000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.009840 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.464994 0.0233584 9.95923e-005 1 Cryst. Rot. Y 48.022386 48.094479 0.0720936 6.83807e-005 1 Cryst. Rot. Z 135.457610 135.427918 -0.0296916 0.000110411 1 Rec. latt. a* 0.206926 0.206542 -0.000383676 2.4577e-007 1 Rec. latt. b* 0.238756 0.238972 0.000215736 2.44314e-007 1 Rec. latt. c* 0.206587 0.206571 -1.66641e-005 2.36578e-007 1 Rec. latt. al* 125.184761 125.340298 0.155537 9.15989e-005 1 Rec. latt. be* 70.603030 70.484508 -0.118522 9.69931e-005 1 Rec. latt. ga* 125.213063 125.225635 0.0125718 7.07999e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069775 0.030598 0.088998 ( 0.000149 0.000144 0.000154 ) -0.068619 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109057 -0.153298 0.115911 ( 0.000225 0.000217 0.000232 ) M - matrix: 0.021471 -0.014340 0.007146 ( 0.000057 0.000045 0.000042 ) -0.014340 0.028762 -0.014361 ( 0.000045 0.000070 0.000047 ) 0.007146 -0.014361 0.021464 ( 0.000042 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069777 0.030598 0.089000 ( 0.000149 0.000144 0.000154 ) -0.068620 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109058 -0.153298 0.115913 ( 0.000223 0.000216 0.000230 ) M - matrix: 0.021471 -0.014340 0.007145 ( 0.000057 0.000045 0.000041 ) -0.014340 0.028763 -0.014361 ( 0.000045 0.000069 0.000047 ) 0.007145 -0.014361 0.021465 ( 0.000041 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) OTKP changes: 5 2 2 2 Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042218, da=0.039670, sx=0.003190, sy=0.004021, h=0.009152, k=0.005162, l=0.008480, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042271, da=0.039728, sx=0.003194, sy=0.004019, h=0.009152, k=0.005159, l=0.008471, LM=0.000100 Cycle 4 - Res: 0.042265, da=0.039721, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000010 Cycle 5 - Res: 0.042266, da=0.039723, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000001 Cycle 6 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 7 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 8 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 9 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.308202 -0.160202 0.000147154 1 Det. D. Scale 53.000000 52.967052 -0.0329479 0.000123319 1 Det. Offset X 1028.284000 1023.156491 -5.12751 0.00323434 1 Det. Offset Y 1027.509000 1024.199463 -3.30954 0.00324468 1 Det. Rot. X 0.746000 0.685602 -0.0603977 7.72732e-005 1 Det. Rot. Y -0.076000 -0.185954 -0.109954 0.000149464 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.205465 -0.195625 8.3786e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.388118 -0.0535168 0.00011252 1 Cryst. Rot. Y 48.022386 48.044690 0.022304 8.56279e-005 1 Cryst. Rot. Z 135.457610 135.517016 0.0594057 0.000131353 1 Rec. latt. a* 0.206926 0.206791 -0.000135038 4.00588e-007 1 Rec. latt. b* 0.238756 0.238746 -1.0476e-005 3.20577e-007 1 Rec. latt. c* 0.206587 0.206468 -0.000119163 3.63669e-007 1 Rec. latt. al* 125.184761 125.232152 0.0473915 0.000111506 1 Rec. latt. be* 70.603030 70.597976 -0.00505341 0.000126634 1 Rec. latt. ga* 125.213063 125.196554 -0.0165087 8.60688e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.070023 0.030670 0.089059 ( 0.000151 0.000146 0.000155 ) -0.068651 -0.065815 -0.010467 ( 0.000151 0.000146 0.000155 ) 0.109099 -0.153085 0.115764 ( 0.000220 0.000212 0.000226 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000045 0.000041 ) -0.014331 0.028707 -0.014301 ( 0.000045 0.000068 0.000046 ) 0.007112 -0.014301 0.021442 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.070025 0.030671 0.089061 ( 0.000151 0.000146 0.000156 ) -0.068652 -0.065815 -0.010467 ( 0.000151 0.000146 0.000156 ) 0.109099 -0.153085 0.115766 ( 0.000218 0.000211 0.000225 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000044 0.000041 ) -0.014331 0.028707 -0.014302 ( 0.000044 0.000068 0.000046 ) 0.007112 -0.014302 0.021443 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.040989, da=0.038254, sx=0.003108, sy=0.004204, h=0.009444, k=0.005224, l=0.008538, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.041263, da=0.038584, sx=0.003119, sy=0.004138, h=0.009444, k=0.005195, l=0.008421, LM=0.000100 Cycle 4 - Res: 0.041200, da=0.038515, sx=0.003111, sy=0.004147, h=0.009444, k=0.005197, l=0.008423, LM=0.000010 Cycle 5 - Res: 0.041212, da=0.038529, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000001 Cycle 6 - Res: 0.041210, da=0.038526, sx=0.003113, sy=0.004146, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 7 - Res: 0.041211, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 8 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 9 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 10 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.284000 1026.030804 -2.2532 0.000766642 1 Det. Offset Y 1027.509000 1025.392576 -2.11642 0.00080052 1 Det. Rot. X 0.746000 0.746000 0 0 0 Det. Rot. Y -0.076000 -0.076000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.009840 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.464994 0.0233584 9.95923e-005 1 Cryst. Rot. Y 48.022386 48.094479 0.0720936 6.83807e-005 1 Cryst. Rot. Z 135.457610 135.427918 -0.0296916 0.000110411 1 Rec. latt. a* 0.206926 0.206542 -0.000383676 2.4577e-007 1 Rec. latt. b* 0.238756 0.238972 0.000215736 2.44314e-007 1 Rec. latt. c* 0.206587 0.206571 -1.66641e-005 2.36578e-007 1 Rec. latt. al* 125.184761 125.340298 0.155537 9.15989e-005 1 Rec. latt. be* 70.603030 70.484508 -0.118522 9.69931e-005 1 Rec. latt. ga* 125.213063 125.225635 0.0125718 7.07999e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069775 0.030598 0.088998 ( 0.000149 0.000144 0.000154 ) -0.068619 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109057 -0.153298 0.115911 ( 0.000225 0.000217 0.000232 ) M - matrix: 0.021471 -0.014340 0.007146 ( 0.000057 0.000045 0.000042 ) -0.014340 0.028762 -0.014361 ( 0.000045 0.000070 0.000047 ) 0.007146 -0.014361 0.021464 ( 0.000042 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069777 0.030598 0.089000 ( 0.000149 0.000144 0.000154 ) -0.068620 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109058 -0.153298 0.115913 ( 0.000223 0.000216 0.000230 ) M - matrix: 0.021471 -0.014340 0.007145 ( 0.000057 0.000045 0.000041 ) -0.014340 0.028763 -0.014361 ( 0.000045 0.000069 0.000047 ) 0.007145 -0.014361 0.021465 ( 0.000041 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) WD P/CAL INFO: D:\Data\xs1714a\pre_xs1714a_cracker.par written Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" 339 peak differences on 15 frames put into peak table Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" WD P/CAL INFO: D:\Data\xs1714a\pre_xs1714a_cracker.par written Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! STRATEGY INFO: Returned from lattice wizard STRATEGY INFO: User requested 'recompute intensity statistics' ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Tue Mar 27 12:55:02 2018) ******************************************************************************************************* Bravais lattice type: P PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:55:02 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Lattice type P used No peaks collected! TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 138.28, I/sigma target: 15.00, merged I/sigma: 15.26 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.650, Laue group: 1, Friedel couples equivalent: TRUE, absence type: F only completeness: TRUE, DD: 53.00, exp time: 143.67, scan width: 1.00, skip correlation: FALSE executing mode: DCSTRATEGY, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.069967 0.030657 0.089101 -0.068858 -0.065594 -0.010716 0.109112 -0.153091 0.115835 direct lattice (a, b, c) = (5.915, 5.916, 5.923), (alpha, beta, gamma) = (60.052, 89.988, 60.017) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) run stype omega theta kappa phi sstart send range axis 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- hklmax 9 9 9 completeness table (Laue group: F1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.40 10 28 1.20 35.71 12 1.39 - 1.12 8 28 1.00 28.57 8 1.12 - 0.96 6 28 1.00 21.43 6 0.96 - 0.89 5 28 1.00 17.86 5 0.89 - 0.82 5 28 1.00 17.86 5 0.82 - 0.78 7 28 1.00 25.00 7 0.78 - 0.72 6 28 1.00 21.43 6 0.72 - 0.71 3 28 1.00 10.71 3 0.71 - 0.68 4 28 1.00 14.29 4 0.68 - 0.65 3 33 1.00 9.09 3 --------------------------------------------------------------- 5.92 - 0.65 57 285 1.04 20.00 59 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.39 12 56 1.00 21.43 12 1.39 - 1.12 8 56 1.00 14.29 8 1.12 - 0.96 6 56 1.00 10.71 6 0.96 - 0.89 5 56 1.00 8.93 5 0.89 - 0.82 5 56 1.00 8.93 5 0.82 - 0.78 7 56 1.00 12.50 7 0.78 - 0.72 6 56 1.00 10.71 6 0.72 - 0.71 3 56 1.00 5.36 3 0.71 - 0.68 4 56 1.00 7.14 4 0.68 - 0.65 3 65 1.00 4.62 3 --------------------------------------------------------------- 5.92 - 0.65 59 569 1.00 10.37 59 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 24.93, abs maximum theta: 24.93, max resolution: 0.609 CCD PAR INFO: Mode kept - Atlas 4x4 binning 512x512 pixels STRATEGY INFO: Going to lattice wizard UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) OTKP changes: 5 2 2 2 Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042218, da=0.039670, sx=0.003190, sy=0.004021, h=0.009152, k=0.005162, l=0.008480, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042271, da=0.039728, sx=0.003194, sy=0.004019, h=0.009152, k=0.005159, l=0.008471, LM=0.000100 Cycle 4 - Res: 0.042265, da=0.039721, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000010 Cycle 5 - Res: 0.042266, da=0.039723, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000001 Cycle 6 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 7 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 8 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 9 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.308202 -0.160202 0.000147154 1 Det. D. Scale 53.000000 52.967052 -0.0329479 0.000123319 1 Det. Offset X 1028.284000 1023.156491 -5.12751 0.00323434 1 Det. Offset Y 1027.509000 1024.199463 -3.30954 0.00324468 1 Det. Rot. X 0.746000 0.685602 -0.0603977 7.72732e-005 1 Det. Rot. Y -0.076000 -0.185954 -0.109954 0.000149464 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.205465 -0.195625 8.3786e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.388118 -0.0535168 0.00011252 1 Cryst. Rot. Y 48.022386 48.044690 0.022304 8.56279e-005 1 Cryst. Rot. Z 135.457610 135.517016 0.0594057 0.000131353 1 Rec. latt. a* 0.206926 0.206791 -0.000135038 4.00588e-007 1 Rec. latt. b* 0.238756 0.238746 -1.0476e-005 3.20577e-007 1 Rec. latt. c* 0.206587 0.206468 -0.000119163 3.63669e-007 1 Rec. latt. al* 125.184761 125.232152 0.0473915 0.000111506 1 Rec. latt. be* 70.603030 70.597976 -0.00505341 0.000126634 1 Rec. latt. ga* 125.213063 125.196554 -0.0165087 8.60688e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.070023 0.030670 0.089059 ( 0.000151 0.000146 0.000155 ) -0.068651 -0.065815 -0.010467 ( 0.000151 0.000146 0.000155 ) 0.109099 -0.153085 0.115764 ( 0.000220 0.000212 0.000226 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000045 0.000041 ) -0.014331 0.028707 -0.014301 ( 0.000045 0.000068 0.000046 ) 0.007112 -0.014301 0.021442 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.070025 0.030671 0.089061 ( 0.000151 0.000146 0.000156 ) -0.068652 -0.065815 -0.010467 ( 0.000151 0.000146 0.000156 ) 0.109099 -0.153085 0.115766 ( 0.000218 0.000211 0.000225 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000044 0.000041 ) -0.014331 0.028707 -0.014302 ( 0.000044 0.000068 0.000046 ) 0.007112 -0.014302 0.021443 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.040989, da=0.038254, sx=0.003108, sy=0.004204, h=0.009444, k=0.005224, l=0.008538, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.041263, da=0.038584, sx=0.003119, sy=0.004138, h=0.009444, k=0.005195, l=0.008421, LM=0.000100 Cycle 4 - Res: 0.041200, da=0.038515, sx=0.003111, sy=0.004147, h=0.009444, k=0.005197, l=0.008423, LM=0.000010 Cycle 5 - Res: 0.041212, da=0.038529, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000001 Cycle 6 - Res: 0.041210, da=0.038526, sx=0.003113, sy=0.004146, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 7 - Res: 0.041211, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 8 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 9 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 10 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.284000 1026.030804 -2.2532 0.000766642 1 Det. Offset Y 1027.509000 1025.392576 -2.11642 0.00080052 1 Det. Rot. X 0.746000 0.746000 0 0 0 Det. Rot. Y -0.076000 -0.076000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.009840 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.464994 0.0233584 9.95923e-005 1 Cryst. Rot. Y 48.022386 48.094479 0.0720936 6.83807e-005 1 Cryst. Rot. Z 135.457610 135.427918 -0.0296916 0.000110411 1 Rec. latt. a* 0.206926 0.206542 -0.000383676 2.4577e-007 1 Rec. latt. b* 0.238756 0.238972 0.000215736 2.44314e-007 1 Rec. latt. c* 0.206587 0.206571 -1.66641e-005 2.36578e-007 1 Rec. latt. al* 125.184761 125.340298 0.155537 9.15989e-005 1 Rec. latt. be* 70.603030 70.484508 -0.118522 9.69931e-005 1 Rec. latt. ga* 125.213063 125.225635 0.0125718 7.07999e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069775 0.030598 0.088998 ( 0.000149 0.000144 0.000154 ) -0.068619 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109057 -0.153298 0.115911 ( 0.000225 0.000217 0.000232 ) M - matrix: 0.021471 -0.014340 0.007146 ( 0.000057 0.000045 0.000042 ) -0.014340 0.028762 -0.014361 ( 0.000045 0.000070 0.000047 ) 0.007146 -0.014361 0.021464 ( 0.000042 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069777 0.030598 0.089000 ( 0.000149 0.000144 0.000154 ) -0.068620 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109058 -0.153298 0.115913 ( 0.000223 0.000216 0.000230 ) M - matrix: 0.021471 -0.014340 0.007145 ( 0.000057 0.000045 0.000041 ) -0.014340 0.028763 -0.014361 ( 0.000045 0.000069 0.000047 ) 0.007145 -0.014361 0.021465 ( 0.000041 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) WD P/CAL INFO: D:\Data\xs1714a\pre_xs1714a_cracker.par written Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" STRATEGY INFO: Returned from lattice wizard TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 138.28, I/sigma target: 15.00, merged I/sigma: 15.26 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.650, Laue group: 1, Friedel couples equivalent: TRUE, absence type: F only completeness: TRUE, DD: 53.00, exp time: 138.28, scan width: 1.00, skip correlation: FALSE executing mode: DCSTRATEGY, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.069967 0.030657 0.089101 -0.068858 -0.065594 -0.010716 0.109112 -0.153091 0.115835 direct lattice (a, b, c) = (5.915, 5.916, 5.923), (alpha, beta, gamma) = (60.052, 89.988, 60.017) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) run stype omega theta kappa phi sstart send range axis 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- hklmax 9 9 9 completeness table (Laue group: F1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.40 10 28 1.20 35.71 12 1.39 - 1.12 8 28 1.00 28.57 8 1.12 - 0.96 6 28 1.00 21.43 6 0.96 - 0.89 5 28 1.00 17.86 5 0.89 - 0.82 5 28 1.00 17.86 5 0.82 - 0.78 7 28 1.00 25.00 7 0.78 - 0.72 6 28 1.00 21.43 6 0.72 - 0.71 3 28 1.00 10.71 3 0.71 - 0.68 4 28 1.00 14.29 4 0.68 - 0.65 3 33 1.00 9.09 3 --------------------------------------------------------------- 5.92 - 0.65 57 285 1.04 20.00 59 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.39 12 56 1.00 21.43 12 1.39 - 1.12 8 56 1.00 14.29 8 1.12 - 0.96 6 56 1.00 10.71 6 0.96 - 0.89 5 56 1.00 8.93 5 0.89 - 0.82 5 56 1.00 8.93 5 0.82 - 0.78 7 56 1.00 12.50 7 0.78 - 0.72 6 56 1.00 10.71 6 0.72 - 0.71 3 56 1.00 5.36 3 0.71 - 0.68 4 56 1.00 7.14 4 0.68 - 0.65 3 65 1.00 4.62 3 --------------------------------------------------------------- 5.92 - 0.65 59 569 1.00 10.37 59 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 24.93, abs maximum theta: 24.93, max resolution: 0.609 CCD PAR INFO: Mode kept - Atlas 4x4 binning 512x512 pixels STRATEGY INFO: Going to lattice wizard UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) OTKP changes: 5 2 2 2 Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042218, da=0.039670, sx=0.003190, sy=0.004021, h=0.009152, k=0.005162, l=0.008480, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042271, da=0.039728, sx=0.003194, sy=0.004019, h=0.009152, k=0.005159, l=0.008471, LM=0.000100 Cycle 4 - Res: 0.042265, da=0.039721, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000010 Cycle 5 - Res: 0.042266, da=0.039723, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000001 Cycle 6 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 7 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 8 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Cycle 9 - Res: 0.042266, da=0.039722, sx=0.003193, sy=0.004020, h=0.009152, k=0.005160, l=0.008472, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.308202 -0.160202 0.000147154 1 Det. D. Scale 53.000000 52.967052 -0.0329479 0.000123319 1 Det. Offset X 1028.284000 1023.156491 -5.12751 0.00323434 1 Det. Offset Y 1027.509000 1024.199463 -3.30954 0.00324468 1 Det. Rot. X 0.746000 0.685602 -0.0603977 7.72732e-005 1 Det. Rot. Y -0.076000 -0.185954 -0.109954 0.000149464 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.205465 -0.195625 8.3786e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.388118 -0.0535168 0.00011252 1 Cryst. Rot. Y 48.022386 48.044690 0.022304 8.56279e-005 1 Cryst. Rot. Z 135.457610 135.517016 0.0594057 0.000131353 1 Rec. latt. a* 0.206926 0.206791 -0.000135038 4.00588e-007 1 Rec. latt. b* 0.238756 0.238746 -1.0476e-005 3.20577e-007 1 Rec. latt. c* 0.206587 0.206468 -0.000119163 3.63669e-007 1 Rec. latt. al* 125.184761 125.232152 0.0473915 0.000111506 1 Rec. latt. be* 70.603030 70.597976 -0.00505341 0.000126634 1 Rec. latt. ga* 125.213063 125.196554 -0.0165087 8.60688e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.070023 0.030670 0.089059 ( 0.000151 0.000146 0.000155 ) -0.068651 -0.065815 -0.010467 ( 0.000151 0.000146 0.000155 ) 0.109099 -0.153085 0.115764 ( 0.000220 0.000212 0.000226 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000045 0.000041 ) -0.014331 0.028707 -0.014301 ( 0.000045 0.000068 0.000046 ) 0.007112 -0.014301 0.021442 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.070025 0.030671 0.089061 ( 0.000151 0.000146 0.000156 ) -0.068652 -0.065815 -0.010467 ( 0.000151 0.000146 0.000156 ) 0.109099 -0.153085 0.115766 ( 0.000218 0.000211 0.000225 ) M - matrix: 0.021519 -0.014331 0.007112 ( 0.000056 0.000044 0.000041 ) -0.014331 0.028707 -0.014302 ( 0.000044 0.000068 0.000046 ) 0.007112 -0.014302 0.021443 ( 0.000041 0.000046 0.000059 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.918(9) 5.917(9) 5.928(8) 60.00(16) 89.89(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.042274, da=0.039727, sx=0.003171, sy=0.004085, h=0.009275, k=0.005156, l=0.008337, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.042341, da=0.039801, sx=0.003181, sy=0.004079, h=0.009275, k=0.005152, l=0.008324, LM=0.000100 Cycle 4 - Res: 0.042332, da=0.039791, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000010 Cycle 5 - Res: 0.042334, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000001 Cycle 6 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 7 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 8 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Cycle 9 - Res: 0.042333, da=0.039793, sx=0.003179, sy=0.004080, h=0.009275, k=0.005152, l=0.008325, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.981466 -0.0185335 0.000121901 1 Det. Offset X 1028.284000 1026.524737 -1.75926 0.000935746 1 Det. Offset Y 1027.509000 1024.022179 -3.48682 0.00322278 1 Det. Rot. X 0.746000 0.671167 -0.0748326 7.56711e-005 1 Det. Rot. Y -0.076000 -0.166919 -0.0909192 0.000147657 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.195570 -0.18573 8.27608e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.394828 -0.0468076 0.000111725 1 Cryst. Rot. Y 48.022386 48.060622 0.0382361 8.38701e-005 1 Cryst. Rot. Z 135.457610 135.538948 0.0813383 0.000129038 1 Rec. latt. a* 0.206926 0.206673 -0.000252701 3.83171e-007 1 Rec. latt. b* 0.238756 0.238770 1.36561e-005 3.17934e-007 1 Rec. latt. c* 0.206587 0.206478 -0.000108941 3.6133e-007 1 Rec. latt. al* 125.184761 125.241263 0.0565024 0.000110334 1 Rec. latt. be* 70.603030 70.597029 -0.00600075 0.000125868 1 Rec. latt. ga* 125.213063 125.197925 -0.0151379 8.55414e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069989 0.030609 0.089074 ( 0.000150 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115765 ( 0.000221 0.000214 0.000228 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000057 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021445 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069991 0.030609 0.089075 ( 0.000151 0.000145 0.000155 ) -0.068575 -0.065845 -0.010465 ( 0.000151 0.000146 0.000155 ) 0.109064 -0.153100 0.115766 ( 0.000220 0.000213 0.000227 ) M - matrix: 0.021496 -0.014325 0.007109 ( 0.000056 0.000045 0.000041 ) -0.014325 0.028712 -0.014308 ( 0.000045 0.000069 0.000046 ) 0.007109 -0.014308 0.021446 ( 0.000041 0.000046 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.921(9) 5.917(9) 5.928(8) 59.98(16) 89.88(12) 59.98(16) V = 146.9(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) Cycle 1 - Res: 0.040529, da=0.037542, sx=0.003393, sy=0.004335, h=0.009717, k=0.005194, l=0.009026, LM=0.000000 Cycle 2 - Res: 0.040989, da=0.038254, sx=0.003108, sy=0.004204, h=0.009444, k=0.005224, l=0.008538, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.041263, da=0.038584, sx=0.003119, sy=0.004138, h=0.009444, k=0.005195, l=0.008421, LM=0.000100 Cycle 4 - Res: 0.041200, da=0.038515, sx=0.003111, sy=0.004147, h=0.009444, k=0.005197, l=0.008423, LM=0.000010 Cycle 5 - Res: 0.041212, da=0.038529, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000001 Cycle 6 - Res: 0.041210, da=0.038526, sx=0.003113, sy=0.004146, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 7 - Res: 0.041211, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 8 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 9 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Cycle 10 - Res: 0.041210, da=0.038527, sx=0.003113, sy=0.004145, h=0.009444, k=0.005196, l=0.008422, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.284000 1026.030804 -2.2532 0.000766642 1 Det. Offset Y 1027.509000 1025.392576 -2.11642 0.00080052 1 Det. Rot. X 0.746000 0.746000 0 0 0 Det. Rot. Y -0.076000 -0.076000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.009840 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 60.441635 60.464994 0.0233584 9.95923e-005 1 Cryst. Rot. Y 48.022386 48.094479 0.0720936 6.83807e-005 1 Cryst. Rot. Z 135.457610 135.427918 -0.0296916 0.000110411 1 Rec. latt. a* 0.206926 0.206542 -0.000383676 2.4577e-007 1 Rec. latt. b* 0.238756 0.238972 0.000215736 2.44314e-007 1 Rec. latt. c* 0.206587 0.206571 -1.66641e-005 2.36578e-007 1 Rec. latt. al* 125.184761 125.340298 0.155537 9.15989e-005 1 Rec. latt. be* 70.603030 70.484508 -0.118522 9.69931e-005 1 Rec. latt. ga* 125.213063 125.225635 0.0125718 7.07999e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.069775 0.030598 0.088998 ( 0.000149 0.000144 0.000154 ) -0.068619 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109057 -0.153298 0.115911 ( 0.000225 0.000217 0.000232 ) M - matrix: 0.021471 -0.014340 0.007146 ( 0.000057 0.000045 0.000042 ) -0.014340 0.028762 -0.014361 ( 0.000045 0.000070 0.000047 ) 0.007146 -0.014361 0.021464 ( 0.000042 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069777 0.030598 0.089000 ( 0.000149 0.000144 0.000154 ) -0.068620 -0.065773 -0.010411 ( 0.000151 0.000146 0.000156 ) 0.109058 -0.153298 0.115913 ( 0.000223 0.000216 0.000230 ) M - matrix: 0.021471 -0.014340 0.007145 ( 0.000057 0.000045 0.000041 ) -0.014340 0.028763 -0.014361 ( 0.000045 0.000069 0.000047 ) 0.007145 -0.014361 0.021465 ( 0.000041 0.000047 0.000060 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.927(9) 5.917(9) 5.933(8) 59.93(16) 89.94(12) 60.01(16) V = 147.1(3) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) UB fit with 79 obs out of 81 (total:81,skipped:0) (97.53%) UB - matrix: -0.069967 0.030657 0.089101 ( 0.000163 0.000158 0.000168 ) -0.068858 -0.065594 -0.010716 ( 0.000153 0.000148 0.000158 ) 0.109112 -0.153091 0.115835 ( 0.000229 0.000221 0.000236 ) M - matrix: 0.021542 -0.014332 0.007143 ( 0.000059 0.000046 0.000043 ) -0.014332 0.028679 -0.014299 ( 0.000046 0.000071 0.000048 ) 0.007143 -0.014299 0.021472 ( 0.000043 0.000048 0.000062 ) unit cell: 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) WD P/CAL INFO: D:\Data\xs1714a\pre_xs1714a_cracker.par written Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 Writing tabbin file: "D:\Data\xs1714a\pre_xs1714a_peakhunt" STRATEGY INFO: Returned from lattice wizard TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 143.75, I/sigma target: 15.00, merged I/sigma: 15.22 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.650, Laue group: 1, Friedel couples equivalent: TRUE, absence type: P only completeness: TRUE, DD: 53.00, exp time: 138.28, scan width: 1.00, skip correlation: FALSE executing mode: DCSTRATEGY, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.069967 0.030657 0.089101 -0.068858 -0.065594 -0.010716 0.109112 -0.153091 0.115835 direct lattice (a, b, c) = (5.915, 5.916, 5.923), (alpha, beta, gamma) = (60.052, 89.988, 60.017) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) run stype omega theta kappa phi sstart send range axis 1 O 0.00 24.93 -178.00 60.00 36.00 87.00 51.00 --- hklmax 9 9 9 completeness table (Laue group: P1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.41 33 111 1.15 29.73 38 1.41 - 1.12 30 111 1.00 27.03 30 1.12 - 0.97 34 111 1.00 30.63 34 0.97 - 0.89 20 111 1.00 18.02 20 0.89 - 0.82 25 111 1.00 22.52 25 0.82 - 0.78 22 111 1.00 19.82 22 0.78 - 0.73 23 111 1.00 20.72 23 0.73 - 0.71 14 111 1.00 12.61 14 0.71 - 0.67 17 111 1.00 15.32 17 0.67 - 0.65 18 115 1.00 15.65 18 --------------------------------------------------------------- 5.92 - 0.65 236 1114 1.02 21.18 241 coverage table (Laue group: P1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.41 38 222 1.00 17.12 38 1.41 - 1.12 30 222 1.00 13.51 30 1.12 - 0.97 34 222 1.00 15.32 34 0.97 - 0.89 20 222 1.00 9.01 20 0.89 - 0.82 25 222 1.00 11.26 25 0.82 - 0.78 22 222 1.00 9.91 22 0.78 - 0.73 23 222 1.00 10.36 23 0.73 - 0.71 14 222 1.00 6.31 14 0.71 - 0.67 17 222 1.00 7.66 17 0.67 - 0.65 18 230 1.00 7.83 18 --------------------------------------------------------------- 5.92 - 0.65 241 2228 1.00 10.82 241 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 24.93, abs maximum theta: 24.93, max resolution: 0.609 CCD PAR INFO: Mode kept - Atlas 4x4 binning 512x512 pixels -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, Laue group: 1, Friedel couples equivalent: TRUE,absence type: P DD: 53.00, strategy mode: 100% complete redundant data, wanted redundancy: 3.30, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: symmetric kappa ranges Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 143.75 e1: 1.46, e2: 1.40, e3: 1.43, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 10, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.069967 0.030657 0.089101 -0.068858 -0.065594 -0.010716 0.109112 -0.153091 0.115835 UM S -6.9966981E-002 3.0657310E-002 8.9101371E-002 -6.8858189E-002 -6.5593717E-002 -1.0715670E-002 1.0911159E-001 -1.5309131E-001 1.1583535E-001 "strategy, constraint" direct lattice (a, b, c) = (5.915, 5.916, 5.923), (alpha, beta, gamma) = (60.052, 89.988, 60.017) dd: 53.00 detector rims: for theta 31.11:(9,9) (128,10) (256,10) (384,10) (499,13) (502,256) (499,499) (384,502) (256,502) (128,502) (11,503) (6,256) for theta -30.95:(13,13) (128,10) (256,10) (384,10) (503,9) (506,256) (503,503) (384,502) (256,502) (128,502) (15,499) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 8 number of fixed omega settings: 96 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 104 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 1379/1379, possible completeness: 100.00% # accessible P1s 2755/2758, possible coverage: 99.89% # seeds in decision tree: 104 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 8 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 31.11 77.00 30.00 -1.00 107.00 108.00 --- 143.75 2 O 0.00 31.11 -57.00 -120.00 -41.00 59.00 100.00 --- 143.75 3 O 0.00 -30.95 -57.00 120.00 -103.00 -3.00 100.00 --- 143.75 4 O 0.00 31.11 77.00 150.00 -1.00 107.00 108.00 --- 143.75 5 O 0.00 31.11 77.00 -90.00 -1.00 107.00 108.00 --- 143.75 6 O 0.00 -30.95 -77.00 0.00 -107.00 2.00 109.00 --- 143.75 7 O 0.00 -30.95 -50.00 99.00 -103.00 -4.00 99.00 0 0 1 143.75 7 runs, 732.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -30.95 -77.00 0.00 -24.00 2.00 26.00 --- 143.75 2 O 0.00 -30.95 -77.00 0.00 -102.00 -73.00 29.00 --- 143.75 3 O 0.00 -30.95 -50.00 99.00 -96.00 -68.00 28.00 0 0 1 143.75 4 O 0.00 31.11 77.00 150.00 2.00 106.00 104.00 --- 143.75 5 O 0.00 31.11 77.00 -90.00 -1.00 26.00 27.00 --- 143.75 6 O 0.00 31.11 -57.00 -120.00 -35.00 59.00 94.00 --- 143.75 7 O 0.00 31.11 77.00 30.00 -1.00 105.00 106.00 --- 143.75 7 runs, 414.00 deg ------------REDUNDANCY ALG STARTED-------------- 7 runs, 414 deg Limits: redundancy: 3.30, coverage: 0.00% redundancy: 1.62, coverage: 61.64% Extended run list to reach redundancy/coverage threshold run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -30.95 -77.00 0.00 -107.00 2.00 109.00 --- 143.75 2 O 0.00 -30.95 -50.00 99.00 -103.00 -4.00 99.00 0 0 1 143.75 3 O 0.00 31.11 77.00 150.00 -1.00 107.00 108.00 --- 143.75 4 O 0.00 31.11 77.00 -90.00 -1.00 107.00 108.00 --- 143.75 5 O 0.00 31.11 -57.00 -120.00 -41.00 59.00 100.00 --- 143.75 6 O 0.00 31.11 77.00 30.00 -1.00 107.00 108.00 --- 143.75 7 O 0.00 31.11 -57.00 150.00 -41.00 50.00 91.00 --- 143.75 8 O 0.00 31.11 -57.00 30.00 -41.00 59.00 100.00 --- 143.75 8 runs, 823 deg redundancy: 3.30, coverage: 95.76% ------------REDUNDANCY ALG ENDED-------------- TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 143.75, I/sigma target: 15.01, merged I/sigma: 27.71 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.600, Laue group: 1, Friedel couples equivalent: TRUE, absence type: P only completeness: FALSE, DD: 53.00, exp time: 143.75, scan width: 1.00, skip correlation: FALSE executing mode: AUTO, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.069967 0.030657 0.089101 -0.068858 -0.065594 -0.010716 0.109112 -0.153091 0.115835 direct lattice (a, b, c) = (5.915, 5.916, 5.923), (alpha, beta, gamma) = (60.052, 89.988, 60.017) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) hklmax 9 9 9 completeness table (Laue group: P1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.32 137 137 4.59 100.00 629 1.32 - 1.02 137 137 4.21 100.00 577 1.02 - 0.91 137 137 3.98 100.00 545 0.91 - 0.82 137 137 3.58 100.00 491 0.82 - 0.76 137 137 3.34 100.00 457 0.76 - 0.72 137 137 3.07 100.00 421 0.72 - 0.68 137 137 2.85 100.00 391 0.68 - 0.65 137 137 2.71 100.00 371 0.65 - 0.63 137 137 2.45 100.00 336 0.63 - 0.60 146 146 2.34 100.00 341 --------------------------------------------------------------- 5.92 - 0.60 1379 1379 3.31 100.00 4559 coverage table (Laue group: P1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.32 274 275 2.30 99.64 631 1.32 - 1.02 275 275 2.11 100.00 580 1.02 - 0.91 275 275 1.99 100.00 546 0.91 - 0.82 274 275 1.80 99.64 494 0.82 - 0.76 271 275 1.68 98.55 455 0.76 - 0.72 269 275 1.57 97.82 423 0.72 - 0.68 259 275 1.51 94.18 391 0.68 - 0.65 256 275 1.46 93.09 375 0.65 - 0.63 242 275 1.37 88.00 332 0.63 - 0.60 246 283 1.35 86.93 332 --------------------------------------------------------------- 5.92 - 0.60 2641 2758 1.73 95.76 4559 TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 143.75, I/sigma target: 15.01, merged I/sigma: 27.71 STRATEGY DETAILS: theta settings: 2, abs minimum theta: 30.95, abs maximum theta: 31.11, max resolution: 0.573 TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 143.75, I/sigma target: 15.01, merged I/sigma: 27.71 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.600, Laue group: 1, Friedel couples equivalent: TRUE, absence type: P only completeness: TRUE, DD: 53.00, exp time: 143.75, scan width: 1.00, skip correlation: FALSE executing mode: DCSTRATEGY, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.069967 0.030657 0.089101 -0.068858 -0.065594 -0.010716 0.109112 -0.153091 0.115835 direct lattice (a, b, c) = (5.915, 5.916, 5.923), (alpha, beta, gamma) = (60.052, 89.988, 60.017) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) run stype omega theta kappa phi sstart send range axis 1 O 0.00 -30.95 -77.00 0.00 -107.00 2.00 109.00 --- 2 O 0.00 -30.95 -50.00 99.00 -103.00 -4.00 99.00 --- 3 O 0.00 31.11 77.00 150.00 -1.00 107.00 108.00 --- 4 O 0.00 31.11 77.00 -90.00 -1.00 107.00 108.00 --- 5 O 0.00 31.11 -57.00 -120.00 -41.00 59.00 100.00 --- 6 O 0.00 31.11 77.00 30.00 -1.00 107.00 108.00 --- 7 O 0.00 31.11 -57.00 150.00 -41.00 50.00 91.00 --- 8 O 0.00 31.11 -57.00 30.00 -41.00 59.00 100.00 --- hklmax 9 9 9 completeness table (Laue group: P1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.32 137 137 4.59 100.00 629 1.32 - 1.02 137 137 4.21 100.00 577 1.02 - 0.91 137 137 3.98 100.00 545 0.91 - 0.82 137 137 3.58 100.00 491 0.82 - 0.76 137 137 3.34 100.00 457 0.76 - 0.72 137 137 3.07 100.00 421 0.72 - 0.68 137 137 2.85 100.00 391 0.68 - 0.65 137 137 2.71 100.00 371 0.65 - 0.63 137 137 2.45 100.00 336 0.63 - 0.60 146 146 2.34 100.00 341 --------------------------------------------------------------- 5.92 - 0.60 1379 1379 3.31 100.00 4559 coverage table (Laue group: P1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.32 274 275 2.30 99.64 631 1.32 - 1.02 275 275 2.11 100.00 580 1.02 - 0.91 275 275 1.99 100.00 546 0.91 - 0.82 274 275 1.80 99.64 494 0.82 - 0.76 271 275 1.68 98.55 455 0.76 - 0.72 269 275 1.57 97.82 423 0.72 - 0.68 259 275 1.51 94.18 391 0.68 - 0.65 256 275 1.46 93.09 375 0.65 - 0.63 242 275 1.37 88.00 332 0.63 - 0.60 246 283 1.35 86.93 332 --------------------------------------------------------------- 5.92 - 0.60 2641 2758 1.73 95.76 4559 STRATEGY DETAILS: theta settings: 2, abs minimum theta: 30.95, abs maximum theta: 31.11, max resolution: 0.573 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) Strategy thread finished -------------------EXPERIMENT TAB SUMMARY------------------- CELL Niggli 1 cubic P 97.531 %(79/81) 5.915(9) 5.916(10) 5.923(9) 60.05(16) 89.99(13) 60.02(17) V = 146.7(3) INTENSITY STATISTICS (FULLS) 0.65A N=5 min=1.11A max=1.64A I/sig=1.21 obs=0.0% I/sigo=0.00 time for I/sig=15.00= 464.5 (set to 400.0) ------------------------------------------------------------ AUTO INFO: Finished at Tue Mar 27 12:56:15 2018