Process information (Tue Mar 27 12:46:33 2018) ID: 2932; threads 47; handles 904; mem 517400.00 (1296252.00)kB; time: 1w 4d 21h 52m 4s MEMORY INFO: Memory PF:264.0, Ph:452.0, V:1265.0; MEMORY INFO: Process info - Handles: 905, Memory: PF:505.3,peak PF: 697.1, WS: 304.6, 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 12:46:33 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 12:46:33 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= -30.79 ka= 69.87 ph= 0.00 AUTO INFO: 12 peaks in the peak location table 12 peak locations are merged to 12 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 12 unindexed peaks to the CrysAlis peak table (12 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:46:33 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 1522169193! 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: 1 230(sub) 10(all), mI(25, 2) 5.64 8.45 5.83 89.62 92.77 89.53 pr: 138.64, r: 277.28 UM TTTSOLUTION 2: 2 297(sub) 10(all), mC(27, 2) 10.34 5.71 19.65 89.86 100.25 89.62 pr: 570.89, r: 1141.77 UM TTTSOLUTION 3: 3 293(sub) 10(all), aP(44, 0) 5.88 10.05 17.67 94.19 91.29 105.04 pr: 1004.65, r: 1004.65 UM TTTSOLUTION 4: 4 273(sub) 9(all), mC(39, 2) 25.97 5.69 19.67 90.24 101.79 89.04 pr: 1422.59, r: 2845.18 UM TTTSOLUTION 5: 5 233(sub) 8(all), aP(44, 0) 13.33 14.54 50.94 93.27 93.38 111.43 pr: 9137.50, r: 9137.50 UM TTTSOLUTION 6: 6 229(sub) 7(all), mC(10, 2) 10.11 5.92 30.04 90.29 94.67 90.37 pr: 895.23, r: 1790.47 UM TTTSOLUTION 7: 7 232(sub) 7(all), aP(44, 0) 5.89 19.62 27.74 97.91 93.99 98.22 pr: 3128.50, r: 3128.50 Peak table: 500(sub) 12(all) Best cell: 230 indexed, Niggli mI(25, 2): 5.64 8.45 5.83 89.62 92.77 89.53 prim: 138.64, red: 277.28 UM TTTSOLUTION 1: 8 275(sub) 10(all), oI( 8, 4) 6.11 5.93 7.60 89.16 89.55 89.92 pr: 137.53, r: 275.07 UM TTTSOLUTION 2: 9 293(sub) 10(all), aP(44, 0) 5.88 10.05 17.67 94.19 91.29 105.04 pr: 1004.65, r: 1004.65 UM TTTSOLUTION 3: 10 273(sub) 9(all), mC(39, 2) 25.97 5.69 19.67 90.24 101.79 89.04 pr: 1422.59, r: 2845.18 UM TTTSOLUTION 4: 11 233(sub) 8(all), aP(44, 0) 13.33 14.54 50.94 93.27 93.38 111.43 pr: 9137.50, r: 9137.50 UM TTTSOLUTION 5: 12 263(sub) 8(all), aP(31, 0) 13.34 19.68 67.13 85.62 89.41 78.47 pr: 17222.88, r: 17222.88 UM TTTSOLUTION 6: 13 289(sub) 7(all), hR( 9, 8) 5.82 5.92 58.06 89.84 90.52 119.80 pr: 579.01, r: 1737.04 UM TTTSOLUTION 7: 14 229(sub) 7(all), mC(10, 2) 10.11 5.92 30.04 90.29 94.67 90.37 pr: 895.23, r: 1790.47 Peak table: 500(sub) 12(all) Best cell: 275 indexed, Niggli oI( 8, 4): 6.11 5.93 7.60 89.16 89.55 89.92 prim: 137.53, red: 275.07 UM TTTSOLUTION 1: 15 266(sub) 11(all), aP(44, 0) 10.17 11.90 17.64 90.95 94.41 106.04 pr: 2043.51, r: 2043.51 UM TTTSOLUTION 2: 16 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 3: 17 273(sub) 9(all), mC(39, 2) 25.97 5.69 19.67 90.24 101.79 89.04 pr: 1422.59, r: 2845.18 UM TTTSOLUTION 4: 18 289(sub) 8(all), mC(17, 2) 10.04 5.93 10.23 90.10 109.83 89.54 pr: 286.63, r: 573.25 UM TTTSOLUTION 5: 19 310(sub) 8(all), mC(39, 2) 19.61 5.87 17.65 90.97 95.05 89.23 pr: 1011.47, r: 2022.93 UM TTTSOLUTION 6: 20 252(sub) 8(all), aP(44, 0) 5.80 19.66 40.86 91.32 91.48 90.49 pr: 4660.09, r: 4660.09 UM TTTSOLUTION 7: 21 233(sub) 8(all), aP(44, 0) 13.33 14.54 50.94 93.27 93.38 111.43 pr: 9137.50, r: 9137.50 Peak table: 500(sub) 12(all) Best cell: 266 indexed, Niggli aP(44, 0): 10.17 11.90 17.64 90.95 94.41 106.04 prim: 2043.51, red: 2043.51 UM TTTSOLUTION 1: 22 266(sub) 11(all), aP(44, 0) 10.17 11.90 17.64 90.95 94.41 106.04 pr: 2043.51, r: 2043.51 UM TTTSOLUTION 2: 23 279(sub) 11(all), aP(31, 0) 15.69 18.73 81.51 85.98 85.68 69.03 pr: 22284.67, r: 22284.67 UM TTTSOLUTION 3: 24 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 4: 25 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 5: 26 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 UM TTTSOLUTION 6: 27 286(sub) 10(all), mI(27, 2) 14.57 5.78 17.84 90.08 106.20 89.98 pr: 720.55, r: 1441.11 UM TTTSOLUTION 7: 28 273(sub) 9(all), mC(39, 2) 25.97 5.69 19.67 90.24 101.79 89.04 pr: 1422.59, r: 2845.18 Peak table: 500(sub) 12(all) Best cell: 266 indexed, Niggli aP(44, 0): 10.17 11.90 17.64 90.95 94.41 106.04 prim: 2043.51, red: 2043.51 UM TTTSOLUTION 1: 29 266(sub) 11(all), aP(44, 0) 10.17 11.90 17.64 90.95 94.41 106.04 pr: 2043.51, r: 2043.51 UM TTTSOLUTION 2: 30 279(sub) 11(all), aP(31, 0) 15.69 18.73 81.51 85.98 85.68 69.03 pr: 22284.67, r: 22284.67 UM TTTSOLUTION 3: 31 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 4: 32 273(sub) 10(all), oC(38, 4) 5.77 10.26 14.56 89.30 89.92 90.60 pr: 431.18, r: 862.35 UM TTTSOLUTION 5: 33 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 6: 34 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 UM TTTSOLUTION 7: 35 286(sub) 10(all), mI(27, 2) 14.57 5.78 17.84 90.08 106.20 89.98 pr: 720.55, r: 1441.11 Peak table: 500(sub) 12(all) Best cell: 266 indexed, Niggli aP(44, 0): 10.17 11.90 17.64 90.95 94.41 106.04 prim: 2043.51, red: 2043.51 UM TTTSOLUTION 1: 36 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 2: 37 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 3: 38 279(sub) 11(all), aP(31, 0) 15.69 18.73 81.51 85.98 85.68 69.03 pr: 22284.67, r: 22284.67 UM TTTSOLUTION 4: 39 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 40 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 6: 41 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 7: 42 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 Peak table: 500(sub) 12(all) Best cell: 317 indexed, Niggli oP(32, 3): 5.95 10.25 79.03 90.03 90.38 90.22 prim: 4817.37, red: 4817.37 UM TTTSOLUTION 1: 43 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 2: 44 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 3: 45 279(sub) 11(all), aP(31, 0) 15.69 18.73 81.51 85.98 85.68 69.03 pr: 22284.67, r: 22284.67 UM TTTSOLUTION 4: 46 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 47 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 6: 48 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 7: 49 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 Peak table: 500(sub) 12(all) Best cell: 317 indexed, Niggli oP(32, 3): 5.95 10.25 79.03 90.03 90.38 90.22 prim: 4817.37, red: 4817.37 UM TTTSOLUTION 1: 50 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 2: 51 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 3: 52 279(sub) 11(all), aP(31, 0) 15.69 18.73 81.51 85.98 85.68 69.03 pr: 22284.67, r: 22284.67 UM TTTSOLUTION 4: 53 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 54 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 6: 55 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 7: 56 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 Peak table: 500(sub) 12(all) Best cell: 317 indexed, Niggli oP(32, 3): 5.95 10.25 79.03 90.03 90.38 90.22 prim: 4817.37, red: 4817.37 UM TTTSOLUTION 1: 57 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 2: 58 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 3: 59 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 4: 60 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 5: 61 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 6: 62 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 UM TTTSOLUTION 7: 63 259(sub) 10(all), oI(19, 4) 5.83 34.64 24.41 89.99 89.57 89.99 pr: 2463.29, r: 4926.57 Peak table: 500(sub) 12(all) Best cell: 317 indexed, Niggli oP(32, 3): 5.95 10.25 79.03 90.03 90.38 90.22 prim: 4817.37, red: 4817.37 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 64 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 2: 65 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 3: 66 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 4: 67 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 5: 68 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 6: 69 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 7: 70 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 Peak table: 500(sub) 12(all) Best cell: 317 indexed, Niggli oP(32, 3): 5.95 10.25 79.03 90.03 90.38 90.22 prim: 4817.37, red: 4817.37 UM TTTSOLUTION 1: 71 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 2: 72 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 3: 73 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 4: 74 274(sub) 10(all), tI( 6, 7) 5.93 5.93 8.15 90.49 90.65 90.75 pr: 143.25, r: 286.50 UM TTTSOLUTION 5: 75 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 6: 76 257(sub) 10(all), oC(23, 4) 16.79 23.75 5.75 89.74 90.67 89.87 pr: 1146.24, r: 2292.48 UM TTTSOLUTION 7: 77 265(sub) 10(all), oC(40, 4) 16.81 35.62 5.79 89.85 89.43 90.23 pr: 1733.90, r: 3467.80 Peak table: 500(sub) 12(all) Best cell: 317 indexed, Niggli oP(32, 3): 5.95 10.25 79.03 90.03 90.38 90.22 prim: 4817.37, red: 4817.37 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 78 295(sub) 11(all), mI(20, 2) 5.95 8.41 6.46 90.87 92.50 89.56 pr: 161.59, r: 323.17 UM TTTSOLUTION 2: 79 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 3: 80 384(sub) 11(all), mC(10, 2) 8.62 8.34 8.44 89.56 91.54 90.63 pr: 303.23, r: 606.47 UM TTTSOLUTION 4: 81 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 5: 82 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 6: 83 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 7: 84 311(sub) 10(all), mI(20, 2) 8.26 13.28 13.05 90.28 91.95 90.19 pr: 714.94, r: 1429.88 Peak table: 500(sub) 12(all) Best cell: 295 indexed, Niggli mI(20, 2): 5.95 8.41 6.46 90.87 92.50 89.56 prim: 161.59, red: 323.17 UM TTTSOLUTION 1: 85 384(sub) 11(all), mC(10, 2) 8.62 8.34 8.44 89.56 91.54 90.63 pr: 303.23, r: 606.47 UM TTTSOLUTION 2: 86 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 3: 87 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 4: 88 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 89 287(sub) 10(all), tI( 6, 7) 6.05 5.94 8.30 89.61 90.00 90.47 pr: 149.17, r: 298.33 UM TTTSOLUTION 6: 90 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 7: 91 311(sub) 10(all), mI(20, 2) 8.26 13.28 13.05 90.28 91.95 90.19 pr: 714.94, r: 1429.88 Peak table: 500(sub) 12(all) Best cell: 384 indexed, Niggli mC(10, 2): 8.62 8.34 8.44 89.56 91.54 90.63 prim: 303.23, red: 606.47 UM TTTSOLUTION 1: 92 384(sub) 11(all), mC(10, 2) 8.62 8.34 8.44 89.56 91.54 90.63 pr: 303.23, r: 606.47 UM TTTSOLUTION 2: 93 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 3: 94 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 4: 95 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 96 287(sub) 10(all), tI( 6, 7) 6.05 5.94 8.30 89.61 90.00 90.47 pr: 149.17, r: 298.33 UM TTTSOLUTION 6: 97 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 7: 98 311(sub) 10(all), mI(20, 2) 8.26 13.28 13.05 90.28 91.95 90.19 pr: 714.94, r: 1429.88 Peak table: 500(sub) 12(all) Best cell: 384 indexed, Niggli mC(10, 2): 8.62 8.34 8.44 89.56 91.54 90.63 prim: 303.23, red: 606.47 UM TTTSOLUTION 1: 99 384(sub) 11(all), mC(10, 2) 8.62 8.34 8.44 89.56 91.54 90.63 pr: 303.23, r: 606.47 UM TTTSOLUTION 2: 100 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 3: 101 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 4: 102 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 103 287(sub) 10(all), tI( 6, 7) 6.05 5.94 8.30 89.61 90.00 90.47 pr: 149.17, r: 298.33 UM TTTSOLUTION 6: 104 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 7: 105 311(sub) 10(all), mI(20, 2) 8.26 13.28 13.05 90.28 91.95 90.19 pr: 714.94, r: 1429.88 Peak table: 500(sub) 12(all) Best cell: 384 indexed, Niggli mC(10, 2): 8.62 8.34 8.44 89.56 91.54 90.63 prim: 303.23, red: 606.47 UM TTTSOLUTION 1: 106 384(sub) 11(all), mC(10, 2) 8.62 8.34 8.44 89.56 91.54 90.63 pr: 303.23, r: 606.47 UM TTTSOLUTION 2: 107 317(sub) 11(all), oP(32, 3) 5.95 10.25 79.03 90.03 90.38 90.22 pr: 4817.37, r: 4817.37 UM TTTSOLUTION 3: 108 296(sub) 11(all), aP(31, 0) 11.85 19.66 80.46 85.77 87.50 81.34 pr: 18478.07, r: 18478.07 UM TTTSOLUTION 4: 109 270(sub) 10(all), hP(12, 9) 5.80 5.88 14.57 90.45 90.14 119.17 pr: 433.63, r: 433.63 UM TTTSOLUTION 5: 110 287(sub) 10(all), tI( 6, 7) 6.05 5.94 8.30 89.61 90.00 90.47 pr: 149.17, r: 298.33 UM TTTSOLUTION 6: 111 316(sub) 10(all), oC(23, 4) 11.90 16.60 6.07 89.86 90.78 89.77 pr: 599.43, r: 1198.85 UM TTTSOLUTION 7: 112 311(sub) 10(all), mI(20, 2) 8.26 13.28 13.05 90.28 91.95 90.19 pr: 714.94, r: 1429.88 Peak table: 500(sub) 12(all) Best cell: 384 indexed, Niggli mC(10, 2): 8.62 8.34 8.44 89.56 91.54 90.63 prim: 303.23, red: 606.47 Make subset: 0.00074 Make T-vectors: 2.56454 Make unit cell: 2.43276 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 11 obs out of 12 (total:12,skipped:0) (91.67%) UB - matrix: -0.112057 0.043049 0.000285 ( 0.000232 0.000779 0.000161 ) -0.029856 -0.081295 0.057897 ( 0.000308 0.001031 0.000213 ) 0.026840 0.073128 0.060829 ( 0.000614 0.002059 0.000426 ) M - matrix: 0.014169 -0.000434 -0.000128 ( 0.000064 0.000120 0.000047 ) -0.000434 0.013810 -0.000246 ( 0.000120 0.000351 0.000143 ) -0.000128 -0.000246 0.007052 ( 0.000047 0.000143 0.000057 ) unit cell: 5.96(2) 6.04(5) 8.45(8) 88.5(8) 89.2(5) 88.2(5) V = 304(4) UB fit with 11 obs out of 12 (total:12,skipped:0) (91.67%) UB - matrix: -0.112057 0.043049 0.000285 ( 0.000232 0.000779 0.000161 ) -0.029856 -0.081295 0.057897 ( 0.000308 0.001031 0.000213 ) 0.026840 0.073128 0.060829 ( 0.000614 0.002059 0.000426 ) M - matrix: 0.014169 -0.000434 -0.000128 ( 0.000064 0.000120 0.000047 ) -0.000434 0.013810 -0.000246 ( 0.000120 0.000351 0.000143 ) -0.000128 -0.000246 0.007052 ( 0.000047 0.000143 0.000057 ) unit cell: 5.96(2) 6.04(5) 8.45(8) 88.5(8) 89.2(5) 88.2(5) V = 304(4) UB fit with 11 obs out of 12 (total:12,skipped:0) (91.67%) UB - matrix: -0.112057 0.043049 0.000285 ( 0.000232 0.000779 0.000161 ) -0.029856 -0.081295 0.057897 ( 0.000308 0.001031 0.000213 ) 0.026840 0.073128 0.060829 ( 0.000614 0.002059 0.000426 ) M - matrix: 0.014169 -0.000434 -0.000128 ( 0.000064 0.000120 0.000047 ) -0.000434 0.013810 -0.000246 ( 0.000120 0.000351 0.000143 ) -0.000128 -0.000246 0.007052 ( 0.000047 0.000143 0.000057 ) unit cell: 5.96(2) 6.04(5) 8.45(8) 88.5(8) 89.2(5) 88.2(5) V = 304(4) Primitive unit cell refinement UB fit with 11 obs out of 12 (total:12,skipped:0) (91.67%) UB - matrix: -0.112057 0.043049 0.000285 ( 0.000232 0.000779 0.000161 ) -0.029856 -0.081295 0.057897 ( 0.000308 0.001031 0.000213 ) 0.026840 0.073128 0.060829 ( 0.000614 0.002059 0.000426 ) M - matrix: 0.014169 -0.000434 -0.000128 ( 0.000064 0.000120 0.000047 ) -0.000434 0.013810 -0.000246 ( 0.000120 0.000351 0.000143 ) -0.000128 -0.000246 0.007052 ( 0.000047 0.000143 0.000057 ) unit cell: 5.96(2) 6.04(5) 8.45(8) 88.5(8) 89.2(5) 88.2(5) V = 304(4) No constraint UB - matrix: -0.034504 -0.077553 -0.000285 ( 0.000487 0.000304 0.000161 ) -0.055576 0.025719 -0.057897 ( 0.000645 0.000403 0.000213 ) 0.049984 -0.023144 -0.060829 ( 0.001288 0.000805 0.000426 ) M - matrix: 0.006778 0.000090 0.000187 ( 0.000151 0.000069 0.000090 ) 0.000090 0.007212 -0.000059 ( 0.000069 0.000064 0.000057 ) 0.000187 -0.000059 0.007052 ( 0.000090 0.000057 0.000057 ) Constraint UB - matrix: -0.034504 -0.077553 -0.000285 ( 0.000487 0.000304 0.000161 ) -0.055576 0.025719 -0.057897 ( 0.000645 0.000403 0.000213 ) 0.049984 -0.023144 -0.060829 ( 0.001288 0.000805 0.000426 ) M - matrix: 0.006743 0.000000 0.000046 ( 0.000127 0.000000 0.000045 ) 0.000000 0.007287 0.000000 ( 0.000000 0.000046 0.000000 ) 0.000046 0.000000 0.007200 ( 0.000045 0.000000 0.000080 ) UB fit with 11 obs out of 12 (total:12,skipped:0) (91.67%) unit cell: 8.62(7) 8.35(4) 8.45(8) 89.5(6) 91.6(7) 90.7(5) V = 608(8) unit cell: 8.68(8) 8.35(3) 8.40(5) 90.0 90.4(4) 90.0 V = 608(7) 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 12:46:38 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:46:38 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.034504 -0.077553 -0.000285 ( 0.000487 0.000304 0.000161 ) -0.055576 0.025719 -0.057897 ( 0.000645 0.000403 0.000213 ) 0.049984 -0.023144 -0.060829 ( 0.001288 0.000805 0.000426 ) M - matrix: 0.006778 0.000090 0.000187 ( 0.000151 0.000069 0.000090 ) 0.000090 0.007212 -0.000059 ( 0.000069 0.000064 0.000057 ) 0.000187 -0.000059 0.007052 ( 0.000090 0.000057 0.000057 ) unit cell: 8.62(7) 8.35(4) 8.45(8) 89.5(6) 91.6(7) 90.7(5) V = 608(8) unit cell: 8.68(8) 8.35(3) 8.40(5) 90.0 90.4(4) 90.0 V = 608(7) Lattice type P used 2 of 6 peaks identified as strong 3D profiles Average 3D mosaicity: 0.971 1.565 0.828 - obtained from 2 reflection(s) 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 2.023 2.023 0.6 0.0 0 0.000 1627.2 1 1.087 1.087 30.4 100.0 1 30.422 0.7 1 0.935 0.935 104.5 100.0 1 104.548 0.1 1 0.746 0.746 0.7 0.0 0 0.000 1350.0 1 0.697 0.697 16.2 100.0 1 16.244 2.6 1 0.612 0.612 0.9 0.0 0 0.000 748.1 All: 6 2.023 0.612 25.6 50.0 3 50.404 1.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 2.023 2.023 0.6 0.0 0 0.000 1627.2 2 2.023 1.087 15.5 50.0 1 30.422 2.8 3 2.023 0.935 45.2 66.7 2 67.485 0.3 4 2.023 0.746 34.1 50.0 2 67.485 0.6 5 2.023 0.697 30.5 60.0 3 50.404 0.7 6 2.023 0.612 25.6 50.0 3 50.404 1.0 All: 6 2.023 0.612 25.6 50.0 3 50.404 1.0 To 0.9 Ang: 3 2.023 0.935 45.2 66.7 2 67.485 0.3 To 1.0 Ang: 2 2.023 1.087 15.5 50.0 1 30.422 2.8 User settings: From 1000.000 to 0.600 Ang: 6 2.023 0.612 25.6 50.0 3 50.404 1.0 //-------------------------------------------------------------------// //---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: STRATEGY (Tue Mar 27 12:46:39 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 1.03 e1: 0.97, e2: 1.56, e3: 0.83, 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 -0.034503 -0.077100 -0.000944 -0.055574 0.026456 -0.057671 0.049982 -0.023807 -0.061032 UM S -3.4502780E-002 -7.7099651E-002 -9.4358198E-004 -5.5573526E-002 2.6455950E-002 -5.7670598E-002 4.9981799E-002 -2.3806703E-002 -6.1032415E-002 "strategy, constraint" direct lattice (a, b, c) = (8.619, 8.353, 8.450), (alpha, beta, gamma) = (90.000, 91.550, 90.000) 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) (7,256) for theta -30.95:(13,13) (128,10) (256,10) (384,10) (503,9) (505,256) (503,503) (384,502) (256,502) (128,502) (15,499) (10,256) 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 3111/3111, 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 31.11 -77.00 60.00 -45.00 64.00 109.00 --- 1.03 2 O 0.00 -30.95 178.00 -150.00 -118.00 -55.00 63.00 --- 1.03 3 O 0.00 -30.95 178.00 120.00 -118.00 -55.00 63.00 --- 1.03 4 O 0.00 31.11 -178.00 90.00 34.00 118.00 84.00 --- 1.03 5 O 0.00 31.11 77.00 -150.00 -1.00 107.00 108.00 --- 1.03 6 O 0.00 31.11 178.00 120.00 35.00 120.00 85.00 --- 1.03 6 runs, 512.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 31.11 -178.00 90.00 41.00 98.00 57.00 --- 1.03 2 O 0.00 31.11 77.00 -150.00 1.00 105.00 104.00 --- 1.03 3 O 0.00 31.11 178.00 120.00 35.00 60.00 25.00 --- 1.03 4 O 0.00 31.11 -77.00 60.00 -9.00 63.00 72.00 --- 1.03 4 runs, 258.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.61 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:46:43 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= -30.79 ka= 69.87 ph= 0.00 AUTO INFO: 25 peaks in the peak location table 25 peak locations are merged to 16 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 16 unindexed peaks to the CrysAlis peak table (16 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:46:43 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 1522169203! 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: 1 265(sub) 14(all), mC(37, 2) 19.66 5.89 10.16 89.00 100.46 89.76 pr: 578.67, r: 1157.34 UM TTTSOLUTION 2: 2 187(sub) 6(all), mC(39, 2) 19.68 5.88 25.09 89.37 101.12 89.80 pr: 1424.87, r: 2849.74 Peak table: 500(sub) 16(all) Best cell: 265 indexed, Niggli mC(37, 2): 19.66 5.89 10.16 89.00 100.46 89.76 prim: 578.67, red: 1157.34 UM TTTSOLUTION 1: 3 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 2: 4 339(sub) 12(all), mC(28, 2) 10.25 17.78 10.25 90.15 109.27 89.87 pr: 882.14, r: 1764.29 UM TTTSOLUTION 3: 5 264(sub) 12(all), aP(44, 0) 10.29 11.85 17.66 90.33 95.41 106.75 pr: 2053.40, r: 2053.40 UM TTTSOLUTION 4: 6 249(sub) 12(all), aP(31, 0) 10.27 11.75 19.66 80.96 85.06 89.79 pr: 2333.43, r: 2333.43 UM TTTSOLUTION 5: 7 241(sub) 12(all), aP(31, 0) 10.28 17.63 19.66 80.84 85.11 89.85 pr: 3505.37, r: 3505.37 UM TTTSOLUTION 6: 8 248(sub) 11(all), mI(10, 2) 16.64 17.73 19.63 89.59 114.95 90.78 pr: 2625.73, r: 5251.46 UM TTTSOLUTION 7: 9 327(sub) 10(all), hR( 9, 8) 5.90 5.93 58.07 89.89 90.28 120.00 pr: 585.99, r: 1757.96 Peak table: 500(sub) 16(all) Best cell: 345 indexed, Niggli hR( 9, 8): 5.92 5.90 29.04 90.21 90.19 120.39 prim: 291.72, red: 875.15 UM TTTSOLUTION 1: 10 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 2: 11 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 3: 12 284(sub) 13(all), hR( 9, 8) 10.28 10.27 43.55 90.28 90.00 120.21 pr: 1323.75, r: 3971.26 UM TTTSOLUTION 4: 13 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 UM TTTSOLUTION 5: 14 286(sub) 13(all), mC(29, 2) 10.26 17.84 19.67 90.06 100.17 89.88 pr: 1771.64, r: 3543.28 UM TTTSOLUTION 6: 15 330(sub) 12(all), tI(15, 7) 5.90 5.93 25.17 89.95 89.80 90.22 pr: 440.47, r: 880.93 UM TTTSOLUTION 7: 16 312(sub) 12(all), oC(36, 4) 8.33 25.20 8.40 89.90 90.30 90.43 pr: 881.26, r: 1762.52 Peak table: 500(sub) 16(all) Best cell: 369 indexed, Niggli cF( 1,12): 8.34 8.40 8.38 89.92 89.80 90.17 prim: 146.75, red: 587.02 UM TTTSOLUTION 1: 17 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 18 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 19 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 20 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 21 314(sub) 13(all), tI(15, 7) 8.38 8.39 16.71 89.88 89.79 90.10 pr: 587.92, r: 1175.84 UM TTTSOLUTION 6: 22 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 UM TTTSOLUTION 7: 23 286(sub) 13(all), mC(29, 2) 10.26 17.84 19.67 90.06 100.17 89.88 pr: 1771.64, r: 3543.28 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTTSOLUTION 1: 24 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 25 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 26 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 27 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 28 314(sub) 13(all), tI(15, 7) 8.38 8.39 16.71 89.88 89.79 90.10 pr: 587.92, r: 1175.84 UM TTTSOLUTION 6: 29 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 UM TTTSOLUTION 7: 30 286(sub) 13(all), mC(29, 2) 10.26 17.84 19.67 90.06 100.17 89.88 pr: 1771.64, r: 3543.28 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTTSOLUTION 1: 31 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 32 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 33 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 34 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 35 314(sub) 13(all), tI(15, 7) 8.38 8.39 16.71 89.88 89.79 90.10 pr: 587.92, r: 1175.84 UM TTTSOLUTION 6: 36 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 UM TTTSOLUTION 7: 37 286(sub) 13(all), mC(29, 2) 10.26 17.84 19.67 90.06 100.17 89.88 pr: 1771.64, r: 3543.28 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTTSOLUTION 1: 38 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 39 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 40 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 41 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 42 314(sub) 13(all), tI(15, 7) 8.38 8.39 16.71 89.88 89.79 90.10 pr: 587.92, r: 1175.84 UM TTTSOLUTION 6: 43 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 UM TTTSOLUTION 7: 44 286(sub) 13(all), mC(29, 2) 10.26 17.84 19.67 90.06 100.17 89.88 pr: 1771.64, r: 3543.28 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 45 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 46 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 47 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 48 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 49 332(sub) 14(all), aP(44, 0) 10.29 11.78 13.25 103.41 97.48 106.82 pr: 1460.85, r: 1460.85 UM TTTSOLUTION 6: 50 312(sub) 14(all), aP(44, 0) 13.20 13.26 13.30 95.58 107.71 90.41 pr: 2206.18, r: 2206.18 UM TTTSOLUTION 7: 51 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTTSOLUTION 1: 52 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 53 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 54 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 55 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 56 332(sub) 14(all), aP(44, 0) 10.29 11.78 13.25 103.41 97.48 106.82 pr: 1460.85, r: 1460.85 UM TTTSOLUTION 6: 57 312(sub) 14(all), aP(44, 0) 13.20 13.26 13.30 95.58 107.71 90.41 pr: 2206.18, r: 2206.18 UM TTTSOLUTION 7: 58 309(sub) 13(all), tI(18, 7) 13.28 13.18 8.39 89.77 90.01 90.03 pr: 733.80, r: 1467.59 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 59 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 60 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 61 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 62 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 63 320(sub) 14(all), mC(39, 2) 18.78 8.46 13.25 89.59 97.93 89.71 pr: 1042.84, r: 2085.68 UM TTTSOLUTION 6: 64 332(sub) 14(all), aP(44, 0) 10.29 11.78 13.25 103.41 97.48 106.82 pr: 1460.85, r: 1460.85 UM TTTSOLUTION 7: 65 312(sub) 14(all), aP(44, 0) 13.20 13.26 13.30 95.58 107.71 90.41 pr: 2206.18, r: 2206.18 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTTSOLUTION 1: 66 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 67 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 68 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 69 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 70 311(sub) 14(all), oC(23, 4) 11.86 16.76 5.87 89.63 90.45 89.88 pr: 583.18, r: 1166.36 UM TTTSOLUTION 6: 71 320(sub) 14(all), mC(39, 2) 18.78 8.46 13.25 89.59 97.93 89.71 pr: 1042.84, r: 2085.68 UM TTTSOLUTION 7: 72 332(sub) 14(all), aP(44, 0) 10.29 11.78 13.25 103.41 97.48 106.82 pr: 1460.85, r: 1460.85 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 73 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 74 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 75 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 76 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 77 311(sub) 14(all), oC(23, 4) 11.86 16.76 5.87 89.63 90.45 89.88 pr: 583.18, r: 1166.36 UM TTTSOLUTION 6: 78 320(sub) 14(all), mC(39, 2) 18.78 8.46 13.25 89.59 97.93 89.71 pr: 1042.84, r: 2085.68 UM TTTSOLUTION 7: 79 332(sub) 14(all), aP(44, 0) 10.29 11.78 13.25 103.41 97.48 106.82 pr: 1460.85, r: 1460.85 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 UM TTTSOLUTION 1: 80 285(sub) 15(all), hP(12, 9) 10.21 10.23 14.52 90.43 89.60 119.69 pr: 1317.02, r: 1317.02 UM TTTSOLUTION 2: 81 369(sub) 14(all), cF( 1,12) 8.34 8.40 8.38 89.92 89.80 90.17 pr: 146.75, r: 587.02 UM TTTSOLUTION 3: 82 306(sub) 14(all), hP(12, 9) 5.88 5.92 14.51 90.25 89.53 119.76 pr: 438.66, r: 438.66 UM TTTSOLUTION 4: 83 345(sub) 14(all), hR( 9, 8) 5.92 5.90 29.04 90.21 90.19 120.39 pr: 291.72, r: 875.15 UM TTTSOLUTION 5: 84 311(sub) 14(all), oC(23, 4) 11.86 16.76 5.87 89.63 90.45 89.88 pr: 583.18, r: 1166.36 UM TTTSOLUTION 6: 85 320(sub) 14(all), mC(39, 2) 18.78 8.46 13.25 89.59 97.93 89.71 pr: 1042.84, r: 2085.68 UM TTTSOLUTION 7: 86 332(sub) 14(all), aP(44, 0) 10.29 11.78 13.25 103.41 97.48 106.82 pr: 1460.85, r: 1460.85 Peak table: 500(sub) 16(all) Best cell: 285 indexed, Niggli hP(12, 9): 10.21 10.23 14.52 90.43 89.60 119.69 prim: 1317.02, red: 1317.02 Make subset: 0.00097 Make T-vectors: 1.71759 Make unit cell: 2.06431 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 15 obs out of 16 (total:16,skipped:0) (93.75%) UB - matrix: 0.051646 -0.022835 -0.037411 ( 0.000164 0.000344 0.000046 ) -0.055796 0.000562 -0.029365 ( 0.000140 0.000294 0.000040 ) -0.025590 0.076084 -0.011203 ( 0.000350 0.000733 0.000099 ) M - matrix: 0.006435 -0.003158 -0.000007 ( 0.000029 0.000041 0.000009 ) -0.003158 0.006310 -0.000015 ( 0.000041 0.000113 0.000019 ) -0.000007 -0.000015 0.002387 ( 0.000009 0.000019 0.000005 ) unit cell: 10.18(2) 10.28(9) 14.52(3) 89.7(4) 89.8(2) 60.3(5) V = 1319(13) UB fit with 15 obs out of 16 (total:16,skipped:0) (93.75%) UB - matrix: 0.051646 -0.022837 -0.037411 ( 0.000164 0.000344 0.000046 ) -0.055796 0.000566 -0.029365 ( 0.000140 0.000294 0.000040 ) -0.025590 0.076080 -0.011204 ( 0.000350 0.000733 0.000099 ) M - matrix: 0.006435 -0.003158 -0.000007 ( 0.000029 0.000041 0.000009 ) -0.003158 0.006310 -0.000015 ( 0.000041 0.000113 0.000019 ) -0.000007 -0.000015 0.002387 ( 0.000009 0.000019 0.000005 ) unit cell: 10.18(2) 10.28(9) 14.52(3) 89.7(4) 89.8(2) 60.3(5) V = 1320(13) UB fit with 15 obs out of 16 (total:16,skipped:0) (93.75%) UB - matrix: 0.051646 -0.022838 -0.037411 ( 0.000164 0.000344 0.000046 ) -0.055796 0.000568 -0.029365 ( 0.000140 0.000294 0.000040 ) -0.025590 0.076079 -0.011204 ( 0.000350 0.000733 0.000099 ) M - matrix: 0.006435 -0.003158 -0.000007 ( 0.000029 0.000041 0.000009 ) -0.003158 0.006310 -0.000015 ( 0.000041 0.000113 0.000019 ) -0.000007 -0.000015 0.002387 ( 0.000009 0.000019 0.000005 ) unit cell: 10.18(2) 10.28(9) 14.52(3) 89.7(4) 89.8(2) 60.3(5) V = 1320(13) Primitive unit cell refinement UB fit with 15 obs out of 16 (total:16,skipped:0) (93.75%) UB - matrix: 0.051646 -0.022835 -0.037411 ( 0.000164 0.000344 0.000046 ) -0.055796 0.000562 -0.029365 ( 0.000140 0.000294 0.000040 ) -0.025590 0.076084 -0.011203 ( 0.000350 0.000733 0.000099 ) M - matrix: 0.006435 -0.003158 -0.000007 ( 0.000029 0.000041 0.000009 ) -0.003158 0.006310 -0.000015 ( 0.000041 0.000113 0.000019 ) -0.000007 -0.000015 0.002387 ( 0.000009 0.000019 0.000005 ) unit cell: 10.18(2) 10.28(9) 14.52(3) 89.7(4) 89.8(2) 60.3(5) V = 1319(13) No constraint UB - matrix: -0.028608 0.022936 -0.037440 ( 0.000445 0.000327 0.000047 ) 0.055250 -0.000544 -0.029373 ( 0.000420 0.000309 0.000044 ) -0.051182 -0.076432 -0.011103 ( 0.000727 0.000535 0.000076 ) M - matrix: 0.006491 0.003226 0.000016 ( 0.000091 0.000066 0.000023 ) 0.003226 0.006368 0.000006 ( 0.000066 0.000083 0.000017 ) 0.000016 0.000006 0.002388 ( 0.000023 0.000017 0.000005 ) Constraint UB - matrix: -0.028608 0.022936 -0.037440 ( 0.000445 0.000327 0.000047 ) 0.055250 -0.000544 -0.029373 ( 0.000420 0.000309 0.000044 ) -0.051182 -0.076432 -0.011103 ( 0.000727 0.000535 0.000076 ) M - matrix: 0.006403 0.003202 0.000000 ( 0.000018 0.000009 0.000000 ) 0.003202 0.006403 0.000000 ( 0.000009 0.000018 0.000000 ) 0.000000 0.000000 0.002381 ( 0.000000 0.000000 0.000005 ) UB fit with 14 obs out of 16 (total:16,skipped:0) (87.50%) unit cell: 10.18(5) 10.28(6) 14.52(7) 90.0(5) 90.2(4) 120.1(6) V = 1313(12) unit cell: 10.22(2) 10.22(2) 14.516(14) 90.0 90.0 120.0 V = 1313(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 8 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 12:46:47 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:46:47 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.028608 0.022936 -0.037440 ( 0.000445 0.000327 0.000047 ) 0.055250 -0.000544 -0.029373 ( 0.000420 0.000309 0.000044 ) -0.051182 -0.076432 -0.011103 ( 0.000727 0.000535 0.000076 ) M - matrix: 0.006491 0.003226 0.000016 ( 0.000091 0.000066 0.000023 ) 0.003226 0.006368 0.000006 ( 0.000066 0.000083 0.000017 ) 0.000016 0.000006 0.002388 ( 0.000023 0.000017 0.000005 ) unit cell: 10.18(5) 10.28(6) 14.52(7) 90.0(5) 90.2(4) 120.1(6) V = 1313(12) unit cell: 10.22(2) 10.22(2) 14.516(14) 90.0 90.0 120.0 V = 1313(4) Lattice type P used 0 of 3 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 3 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 0.983 0.983 5.4 100.0 1 5.439 22.8 1 0.614 0.614 1.4 0.0 0 0.000 338.1 1 0.601 0.601 1.4 0.0 0 0.000 336.5 All: 3 0.983 0.601 2.8 33.3 1 5.439 88.9 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 0.983 0.983 5.4 100.0 1 5.439 22.8 2 0.983 0.614 3.4 50.0 1 5.439 57.5 3 0.983 0.601 2.8 33.3 1 5.439 88.9 All: 3 0.983 0.601 2.8 33.3 1 5.439 88.9 To 0.9 Ang: 1 0.983 0.983 5.4 100.0 1 5.439 22.8 User settings: From 1000.000 to 0.600 Ang: 3 0.983 0.601 2.8 33.3 1 5.439 88.9 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 3 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:46:47 2018) ******************************************************************************************************* Average 2D mosaicity: 1.052 1.239 - obtained from 25 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:46:48 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, Laue group: -3 (hex-c), 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): 88.90 e1: 1.05, e2: 1.24, e3: 1.15, 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 -0.028461 0.023130 -0.037334 0.054967 -0.000675 -0.029516 -0.050920 -0.076738 -0.010993 UM S -2.8461339E-002 2.3129753E-002 -3.7334309E-002 5.4966607E-002 -6.7466157E-004 -2.9515542E-002 -5.0919657E-002 -7.6738169E-002 -1.0993491E-002 "strategy, constraint" direct lattice (a, b, c) = (10.219, 10.219, 14.521), (alpha, beta, gamma) = (90.000, 90.000, 120.000) dd: 53.00 detector rims: for theta 30.79:(8,8) (128,9) (256,9) (384,9) (500,12) (503,256) (500,500) (384,503) (256,503) (128,503) (10,504) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (504,8) (506,256) (504,504) (384,503) (256,503) (128,503) (14,500) (9,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 48 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 324 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 4265/4266, possible completeness: 99.98% # seeds in decision tree: 324 # 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 -30.64 -22.00 -84.00 -110.00 6.00 116.00 0 1 0 88.90 2 O 0.00 -30.64 -178.00 -120.00 -119.00 -57.00 62.00 --- 88.90 3 O 0.00 30.79 38.00 -120.00 6.00 105.00 99.00 --- 88.90 3 runs, 277.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -30.64 -22.00 -84.00 -98.00 -22.00 76.00 0 1 0 88.90 2 O 0.00 30.79 38.00 -120.00 6.00 103.00 97.00 --- 88.90 2 runs, 173.00 deg TIME PREDICTION INFO: suggested exposure time: 92.74, diffraction limit: 0.60 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:46:58 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= -30.79 ka= 69.87 ph= 0.00 AUTO INFO: 45 peaks in the peak location table 45 peak locations are merged to 29 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 29 unindexed peaks to the CrysAlis peak table (29 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:46:58 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 1522169218! 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: 1 232(sub) 21(all), cF( 1,12) 8.35 8.33 8.41 90.24 90.05 90.46 pr: 146.12, r: 584.46 Peak table: 500(sub) 29(all) Best cell: 232 indexed, Niggli cF( 1,12): 8.35 8.33 8.41 90.24 90.05 90.46 prim: 146.12, red: 584.46 UM TTTSOLUTION 1: 2 232(sub) 21(all), cF( 1,12) 8.35 8.33 8.41 90.24 90.05 90.46 pr: 146.12, r: 584.46 UM TTTSOLUTION 2: 3 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 3: 4 174(sub) 18(all), hR( 9, 8) 5.80 5.90 58.10 89.79 90.21 119.48 pr: 577.03, r: 1731.08 UM TTTSOLUTION 4: 5 202(sub) 18(all), mC(37, 2) 53.98 5.81 16.83 90.03 98.97 89.77 pr: 2607.68, r: 5215.37 UM TTTSOLUTION 5: 6 196(sub) 11(all), hR( 9, 8) 5.81 5.91 72.60 90.06 90.11 119.55 pr: 722.62, r: 2167.85 Peak table: 500(sub) 29(all) Best cell: 232 indexed, Niggli cF( 1,12): 8.35 8.33 8.41 90.24 90.05 90.46 prim: 146.12, red: 584.46 UM TTTSOLUTION 1: 7 232(sub) 21(all), cF( 1,12) 8.35 8.33 8.41 90.24 90.05 90.46 pr: 146.12, r: 584.46 UM TTTSOLUTION 2: 8 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 3: 9 174(sub) 18(all), hR( 9, 8) 5.80 5.90 58.10 89.79 90.21 119.48 pr: 577.03, r: 1731.08 UM TTTSOLUTION 4: 10 202(sub) 18(all), mC(37, 2) 53.98 5.81 16.83 90.03 98.97 89.77 pr: 2607.68, r: 5215.37 UM TTTSOLUTION 5: 11 196(sub) 11(all), hR( 9, 8) 5.81 5.91 72.60 90.06 90.11 119.55 pr: 722.62, r: 2167.85 Peak table: 500(sub) 29(all) Best cell: 232 indexed, Niggli cF( 1,12): 8.35 8.33 8.41 90.24 90.05 90.46 prim: 146.12, red: 584.46 UM TTTSOLUTION 1: 12 232(sub) 21(all), cF( 1,12) 8.35 8.33 8.41 90.24 90.05 90.46 pr: 146.12, r: 584.46 UM TTTSOLUTION 2: 13 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 3: 14 184(sub) 20(all), oI(42, 4) 5.83 8.42 53.34 90.04 90.49 90.18 pr: 1308.72, r: 2617.45 UM TTTSOLUTION 4: 15 174(sub) 18(all), hR( 9, 8) 5.80 5.90 58.10 89.79 90.21 119.48 pr: 577.03, r: 1731.08 UM TTTSOLUTION 5: 16 202(sub) 18(all), mC(37, 2) 53.98 5.81 16.83 90.03 98.97 89.77 pr: 2607.68, r: 5215.37 UM TTTSOLUTION 6: 17 196(sub) 11(all), hR( 9, 8) 5.81 5.91 72.60 90.06 90.11 119.55 pr: 722.62, r: 2167.85 Peak table: 500(sub) 29(all) Best cell: 232 indexed, Niggli cF( 1,12): 8.35 8.33 8.41 90.24 90.05 90.46 prim: 146.12, red: 584.46 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 18 232(sub) 21(all), cF( 1,12) 8.35 8.33 8.41 90.24 90.05 90.46 pr: 146.12, r: 584.46 UM TTTSOLUTION 2: 19 208(sub) 21(all), hP(12, 9) 5.83 5.91 14.53 90.00 90.33 119.50 pr: 435.83, r: 435.83 UM TTTSOLUTION 3: 20 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 4: 21 184(sub) 20(all), oI(42, 4) 5.83 8.42 53.34 90.04 90.49 90.18 pr: 1308.72, r: 2617.45 UM TTTSOLUTION 5: 22 185(sub) 20(all), oC(40, 4) 16.84 47.42 5.81 89.80 90.15 90.02 pr: 2321.15, r: 4642.31 UM TTTSOLUTION 6: 23 174(sub) 18(all), hR( 9, 8) 5.80 5.90 58.10 89.79 90.21 119.48 pr: 577.03, r: 1731.08 UM TTTSOLUTION 7: 24 194(sub) 18(all), oP(32, 3) 5.90 8.36 17.74 90.37 90.46 90.35 pr: 875.65, r: 875.65 Peak table: 500(sub) 29(all) Best cell: 232 indexed, Niggli cF( 1,12): 8.35 8.33 8.41 90.24 90.05 90.46 prim: 146.12, red: 584.46 UM TTTSOLUTION 1: 25 232(sub) 21(all), cF( 1,12) 8.35 8.33 8.41 90.24 90.05 90.46 pr: 146.12, r: 584.46 UM TTTSOLUTION 2: 26 208(sub) 21(all), hP(12, 9) 5.83 5.91 14.53 90.00 90.33 119.50 pr: 435.83, r: 435.83 UM TTTSOLUTION 3: 27 172(sub) 21(all), mC(39, 2) 19.66 5.81 17.76 90.17 95.66 89.58 pr: 1009.18, r: 2018.35 UM TTTSOLUTION 4: 28 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 5: 29 184(sub) 20(all), oI(42, 4) 5.83 8.42 53.34 90.04 90.49 90.18 pr: 1308.72, r: 2617.45 UM TTTSOLUTION 6: 30 185(sub) 20(all), oC(40, 4) 16.84 47.42 5.81 89.80 90.15 90.02 pr: 2321.15, r: 4642.31 UM TTTSOLUTION 7: 31 174(sub) 18(all), hR( 9, 8) 5.80 5.90 58.10 89.79 90.21 119.48 pr: 577.03, r: 1731.08 Peak table: 500(sub) 29(all) Best cell: 232 indexed, Niggli cF( 1,12): 8.35 8.33 8.41 90.24 90.05 90.46 prim: 146.12, red: 584.46 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 32 267(sub) 21(all), cF( 1,12) 8.34 8.32 8.39 90.19 90.19 90.65 pr: 145.62, r: 582.48 UM TTTSOLUTION 2: 33 232(sub) 21(all), hP(12, 9) 5.85 5.91 14.53 90.20 89.87 119.52 pr: 436.77, r: 436.77 UM TTTSOLUTION 3: 34 203(sub) 21(all), oP(32, 3) 5.92 10.20 14.51 90.17 90.21 90.53 pr: 876.49, r: 876.49 UM TTTSOLUTION 4: 35 211(sub) 21(all), mC(39, 2) 19.66 5.83 17.80 89.91 95.77 89.70 pr: 1014.79, r: 2029.59 UM TTTSOLUTION 5: 36 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 6: 37 212(sub) 20(all), oC(40, 4) 16.80 47.41 5.74 90.08 89.56 90.03 pr: 2284.04, r: 4568.08 UM TTTSOLUTION 7: 38 200(sub) 17(all), hR( 9, 8) 5.83 5.93 72.68 90.15 90.04 119.81 pr: 725.94, r: 2177.82 Peak table: 500(sub) 29(all) Best cell: 267 indexed, Niggli cF( 1,12): 8.34 8.32 8.39 90.19 90.19 90.65 prim: 145.62, red: 582.48 UM TTTSOLUTION 1: 39 267(sub) 21(all), cF( 1,12) 8.34 8.32 8.39 90.19 90.19 90.65 pr: 145.62, r: 582.48 UM TTTSOLUTION 2: 40 232(sub) 21(all), hP(12, 9) 5.85 5.91 14.53 90.20 89.87 119.52 pr: 436.77, r: 436.77 UM TTTSOLUTION 3: 41 196(sub) 21(all), hP(12, 9) 10.20 10.25 14.51 90.85 89.05 119.75 pr: 1317.24, r: 1317.24 UM TTTSOLUTION 4: 42 203(sub) 21(all), oP(32, 3) 5.92 10.20 14.51 90.17 90.21 90.53 pr: 876.49, r: 876.49 UM TTTSOLUTION 5: 43 211(sub) 21(all), mC(39, 2) 19.66 5.83 17.80 89.91 95.77 89.70 pr: 1014.79, r: 2029.59 UM TTTSOLUTION 6: 44 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 7: 45 212(sub) 20(all), oC(40, 4) 16.80 47.41 5.74 90.08 89.56 90.03 pr: 2284.04, r: 4568.08 Peak table: 500(sub) 29(all) Best cell: 267 indexed, Niggli cF( 1,12): 8.34 8.32 8.39 90.19 90.19 90.65 prim: 145.62, red: 582.48 UM TTTSOLUTION 1: 46 267(sub) 21(all), cF( 1,12) 8.34 8.32 8.39 90.19 90.19 90.65 pr: 145.62, r: 582.48 UM TTTSOLUTION 2: 47 232(sub) 21(all), hP(12, 9) 5.85 5.91 14.53 90.20 89.87 119.52 pr: 436.77, r: 436.77 UM TTTSOLUTION 3: 48 196(sub) 21(all), hP(12, 9) 10.20 10.25 14.51 90.85 89.05 119.75 pr: 1317.24, r: 1317.24 UM TTTSOLUTION 4: 49 203(sub) 21(all), oP(32, 3) 5.92 10.20 14.51 90.17 90.21 90.53 pr: 876.49, r: 876.49 UM TTTSOLUTION 5: 50 211(sub) 21(all), mC(39, 2) 19.66 5.83 17.80 89.91 95.77 89.70 pr: 1014.79, r: 2029.59 UM TTTSOLUTION 6: 51 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 7: 52 212(sub) 20(all), oC(40, 4) 16.80 47.41 5.74 90.08 89.56 90.03 pr: 2284.04, r: 4568.08 Peak table: 500(sub) 29(all) Best cell: 267 indexed, Niggli cF( 1,12): 8.34 8.32 8.39 90.19 90.19 90.65 prim: 145.62, red: 582.48 UM TTTSOLUTION 1: 53 267(sub) 21(all), cF( 1,12) 8.34 8.32 8.39 90.19 90.19 90.65 pr: 145.62, r: 582.48 UM TTTSOLUTION 2: 54 232(sub) 21(all), hP(12, 9) 5.85 5.91 14.53 90.20 89.87 119.52 pr: 436.77, r: 436.77 UM TTTSOLUTION 3: 55 196(sub) 21(all), hP(12, 9) 10.20 10.25 14.51 90.85 89.05 119.75 pr: 1317.24, r: 1317.24 UM TTTSOLUTION 4: 56 203(sub) 21(all), oP(32, 3) 5.92 10.20 14.51 90.17 90.21 90.53 pr: 876.49, r: 876.49 UM TTTSOLUTION 5: 57 211(sub) 21(all), mC(39, 2) 19.66 5.83 17.80 89.91 95.77 89.70 pr: 1014.79, r: 2029.59 UM TTTSOLUTION 6: 58 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 UM TTTSOLUTION 7: 59 212(sub) 20(all), oC(40, 4) 16.80 47.41 5.74 90.08 89.56 90.03 pr: 2284.04, r: 4568.08 Peak table: 500(sub) 29(all) Best cell: 267 indexed, Niggli cF( 1,12): 8.34 8.32 8.39 90.19 90.19 90.65 prim: 145.62, red: 582.48 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 60 267(sub) 21(all), cF( 1,12) 8.34 8.32 8.39 90.19 90.19 90.65 pr: 145.62, r: 582.48 UM TTTSOLUTION 2: 61 232(sub) 21(all), hP(12, 9) 5.85 5.91 14.53 90.20 89.87 119.52 pr: 436.77, r: 436.77 UM TTTSOLUTION 3: 62 196(sub) 21(all), hP(12, 9) 10.20 10.25 14.51 90.85 89.05 119.75 pr: 1317.24, r: 1317.24 UM TTTSOLUTION 4: 63 187(sub) 21(all), oC(23, 4) 16.83 23.73 5.78 90.25 89.97 89.86 pr: 1155.43, r: 2310.87 UM TTTSOLUTION 5: 64 203(sub) 21(all), oP(32, 3) 5.92 10.20 14.51 90.17 90.21 90.53 pr: 876.49, r: 876.49 UM TTTSOLUTION 6: 65 211(sub) 21(all), mC(39, 2) 19.66 5.83 17.80 89.91 95.77 89.70 pr: 1014.79, r: 2029.59 UM TTTSOLUTION 7: 66 242(sub) 20(all), hR( 9, 8) 5.83 5.92 29.11 90.02 90.33 119.68 pr: 290.97, r: 872.90 Peak table: 500(sub) 29(all) Best cell: 267 indexed, Niggli cF( 1,12): 8.34 8.32 8.39 90.19 90.19 90.65 prim: 145.62, red: 582.48 UM TTTSOLUTION 1: 67 267(sub) 21(all), cF( 1,12) 8.34 8.32 8.39 90.19 90.19 90.65 pr: 145.62, r: 582.48 UM TTTSOLUTION 2: 68 232(sub) 21(all), hP(12, 9) 5.85 5.91 14.53 90.20 89.87 119.52 pr: 436.77, r: 436.77 UM TTTSOLUTION 3: 69 196(sub) 21(all), hP(12, 9) 10.20 10.25 14.51 90.85 89.05 119.75 pr: 1317.24, r: 1317.24 UM TTTSOLUTION 4: 70 187(sub) 21(all), oC(23, 4) 16.83 23.73 5.78 90.25 89.97 89.86 pr: 1155.43, r: 2310.87 UM TTTSOLUTION 5: 71 210(sub) 21(all), oP(32, 3) 5.82 8.41 11.87 89.81 89.89 89.70 pr: 580.55, r: 580.55 UM TTTSOLUTION 6: 72 203(sub) 21(all), oP(32, 3) 5.92 10.20 14.51 90.17 90.21 90.53 pr: 876.49, r: 876.49 UM TTTSOLUTION 7: 73 221(sub) 21(all), mI(27, 2) 14.49 5.93 17.68 90.50 105.30 89.78 pr: 732.64, r: 1465.27 Peak table: 500(sub) 29(all) Best cell: 267 indexed, Niggli cF( 1,12): 8.34 8.32 8.39 90.19 90.19 90.65 prim: 145.62, red: 582.48 Make subset: 0.00099 Make T-vectors: 1.64869 Make unit cell: 1.74337 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%) UB - matrix: 0.042592 0.112329 -0.111815 ( 0.000438 0.000090 0.000192 ) -0.139878 0.088200 0.026700 ( 0.000785 0.000161 0.000344 ) 0.014684 0.033241 0.090898 ( 0.000864 0.000177 0.000379 ) M - matrix: 0.021596 -0.007065 -0.007162 ( 0.000224 0.000093 0.000107 ) -0.007065 0.021502 -0.007184 ( 0.000093 0.000037 0.000044 ) -0.007162 -0.007184 0.021478 ( 0.000107 0.000044 0.000083 ) unit cell: 5.89(3) 5.90(2) 5.92(3) 60.2(5) 60.2(5) 60.4(4) V = 146(1) UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%) UB - matrix: 0.042560 0.112366 -0.111860 ( 0.000427 0.000087 0.000187 ) -0.139839 0.088205 0.026787 ( 0.000835 0.000171 0.000366 ) 0.014668 0.033269 0.090808 ( 0.000834 0.000171 0.000365 ) M - matrix: 0.021581 -0.007064 -0.007175 ( 0.000238 0.000095 0.000106 ) -0.007064 0.021513 -0.007185 ( 0.000095 0.000038 0.000045 ) -0.007175 -0.007185 0.021476 ( 0.000106 0.000045 0.000081 ) unit cell: 5.89(3) 5.90(2) 5.92(3) 60.1(4) 60.2(5) 60.4(4) V = 146(1) UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%) UB - matrix: 0.042564 0.112373 -0.111871 ( 0.000428 0.000088 0.000187 ) -0.139833 0.088209 0.026809 ( 0.000846 0.000173 0.000370 ) 0.014676 0.033271 0.090785 ( 0.000831 0.000170 0.000364 ) M - matrix: 0.021580 -0.007063 -0.007178 ( 0.000241 0.000096 0.000106 ) -0.007063 0.021516 -0.007186 ( 0.000096 0.000038 0.000045 ) -0.007178 -0.007186 0.021476 ( 0.000106 0.000045 0.000081 ) unit cell: 5.89(3) 5.90(2) 5.92(3) 60.1(4) 60.2(5) 60.4(4) V = 146(1) Primitive unit cell refinement UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%) UB - matrix: 0.042592 0.112329 -0.111815 ( 0.000438 0.000090 0.000192 ) -0.139878 0.088200 0.026700 ( 0.000785 0.000161 0.000344 ) 0.014684 0.033241 0.090898 ( 0.000864 0.000177 0.000379 ) M - matrix: 0.021596 -0.007065 -0.007162 ( 0.000224 0.000093 0.000107 ) -0.007065 0.021502 -0.007184 ( 0.000093 0.000037 0.000044 ) -0.007162 -0.007184 0.021478 ( 0.000107 0.000044 0.000083 ) unit cell: 5.89(3) 5.90(2) 5.92(3) 60.2(5) 60.2(5) 60.4(4) V = 146(1) No constraint UB - matrix: -0.035596 0.076847 -0.000057 ( 0.000534 0.000384 0.000188 ) -0.056593 -0.025899 0.057375 ( 0.000365 0.000263 0.000128 ) 0.052228 0.023755 0.061850 ( 0.000597 0.000429 0.000210 ) M - matrix: 0.007198 -0.000029 -0.000015 ( 0.000084 0.000054 0.000045 ) -0.000029 0.007140 -0.000021 ( 0.000054 0.000064 0.000034 ) -0.000015 -0.000021 0.007117 ( 0.000045 0.000034 0.000030 ) Constraint UB - matrix: -0.035596 0.076847 -0.000057 ( 0.000534 0.000384 0.000188 ) -0.056593 -0.025899 0.057375 ( 0.000365 0.000263 0.000128 ) 0.052228 0.023755 0.061850 ( 0.000597 0.000429 0.000210 ) M - matrix: 0.007169 0.000000 0.000000 ( 0.000008 0.000000 0.000000 ) 0.000000 0.007169 0.000000 ( 0.000000 0.000008 0.000000 ) 0.000000 0.000000 0.007169 ( 0.000000 0.000000 0.000008 ) UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%) unit cell: 8.36(4) 8.39(4) 8.41(4) 89.8(4) 89.9(3) 89.8(4) V = 590(5) unit cell: 8.387(4) 8.387(4) 8.387(4) 90.0 90.0 90.0 V = 590.0(5) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 12 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 12:47:01 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:01 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:01 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.035596 0.076847 -0.000057 ( 0.000534 0.000384 0.000188 ) -0.056593 -0.025899 0.057375 ( 0.000365 0.000263 0.000128 ) 0.052228 0.023755 0.061850 ( 0.000597 0.000429 0.000210 ) M - matrix: 0.007198 -0.000029 -0.000015 ( 0.000084 0.000054 0.000045 ) -0.000029 0.007140 -0.000021 ( 0.000054 0.000064 0.000034 ) -0.000015 -0.000021 0.007117 ( 0.000045 0.000034 0.000030 ) unit cell: 8.36(4) 8.39(4) 8.41(4) 89.8(4) 89.9(3) 89.8(4) V = 590(5) unit cell: 8.387(4) 8.387(4) 8.387(4) 90.0 90.0 90.0 V = 590.0(5) Lattice type P used 3 of 8 peaks identified as strong 3D profiles Average 3D mosaicity: 0.998 1.348 1.604 - obtained from 3 reflection(s) AUTO INFO: 8 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 2.033 2.033 0.6 0.0 0 0.000 1627.2 1 1.091 1.091 30.3 100.0 1 30.350 0.7 1 1.090 1.090 34.2 100.0 1 34.185 0.6 1 1.026 1.026 33.9 100.0 1 33.923 0.6 1 0.936 0.936 104.3 100.0 1 104.338 0.1 1 0.746 0.746 0.7 0.0 0 0.000 1350.0 1 0.636 0.636 1.5 0.0 0 0.000 316.6 1 0.596 0.596 1.4 0.0 0 0.000 358.2 All: 8 2.033 0.596 25.9 50.0 4 50.699 1.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 2.033 2.033 0.6 0.0 0 0.000 1627.2 2 2.033 1.091 15.5 50.0 1 30.350 2.8 3 2.033 1.090 21.7 66.7 2 32.268 1.4 4 2.033 1.026 24.8 75.0 3 32.819 1.1 5 2.033 0.936 40.7 80.0 4 50.699 0.4 6 2.033 0.746 34.0 66.7 4 50.699 0.6 7 2.033 0.636 29.4 57.1 4 50.699 0.8 8 2.033 0.596 25.9 50.0 4 50.699 1.0 All: 8 2.033 0.596 25.9 50.0 4 50.699 1.0 To 0.9 Ang: 5 2.033 0.936 40.7 80.0 4 50.699 0.4 To 1.0 Ang: 4 2.033 1.026 24.8 75.0 3 32.819 1.1 User settings: From 1000.000 to 0.600 Ang: 7 2.033 0.636 29.4 57.1 4 50.699 0.8 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 7 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:47:02 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 1.00 e1: 1.00, e2: 1.35, e3: 1.60, 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 -0.035483 0.076764 0.000097 -0.056412 -0.026148 0.057320 0.052061 0.023985 0.062178 UM S -3.5482528E-002 7.6763550E-002 9.7338499E-005 -5.6412109E-002 -2.6148135E-002 5.7320249E-002 5.2060792E-002 2.3985293E-002 6.2177500E-002 "strategy, constraint" direct lattice (a, b, c) = (8.387, 8.387, 8.387), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(8,8) (128,9) (256,9) (384,9) (500,12) (503,256) (500,500) (384,503) (256,503) (128,503) (10,504) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (504,8) (506,256) (504,504) (384,503) (256,503) (128,503) (14,500) (9,256) 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 143/144, possible completeness: 99.31% # 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 30.79 -178.00 30.00 34.00 118.00 84.00 --- 1.00 1 runs, 84.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 30.79 -178.00 30.00 56.00 111.00 55.00 --- 1.00 1 runs, 55.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 1.09 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:47:03 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= -30.79 ka= 69.87 ph= 0.00 AUTO INFO: 51 peaks in the peak location table 51 peak locations are merged to 34 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 34 unindexed peaks to the CrysAlis peak table (34 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:47:03 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 1522169223! 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: 1 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 2 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTTSOLUTION 1: 3 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 4 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTTSOLUTION 1: 5 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 6 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTTSOLUTION 1: 7 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 8 191(sub) 23(all), hP(12, 9) 5.85 5.92 14.56 90.61 89.25 119.52 pr: 438.42, r: 438.42 UM TTTSOLUTION 3: 9 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 UM TTTSOLUTION 4: 10 146(sub) 20(all), oI(42, 4) 8.31 8.49 16.66 90.10 90.67 90.59 pr: 586.98, r: 1173.96 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 11 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 12 191(sub) 23(all), hP(12, 9) 5.85 5.92 14.56 90.61 89.25 119.52 pr: 438.42, r: 438.42 UM TTTSOLUTION 3: 13 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 UM TTTSOLUTION 4: 14 146(sub) 20(all), oI(42, 4) 8.31 8.49 16.66 90.10 90.67 90.59 pr: 586.98, r: 1173.96 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTTSOLUTION 1: 15 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 16 191(sub) 23(all), hP(12, 9) 5.85 5.92 14.56 90.61 89.25 119.52 pr: 438.42, r: 438.42 UM TTTSOLUTION 3: 17 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 UM TTTSOLUTION 4: 18 146(sub) 20(all), oI(42, 4) 8.31 8.49 16.66 90.10 90.67 90.59 pr: 586.98, r: 1173.96 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 19 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 20 191(sub) 23(all), hP(12, 9) 5.85 5.92 14.56 90.61 89.25 119.52 pr: 438.42, r: 438.42 UM TTTSOLUTION 3: 21 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 UM TTTSOLUTION 4: 22 146(sub) 20(all), oI(42, 4) 8.31 8.49 16.66 90.10 90.67 90.59 pr: 586.98, r: 1173.96 UM TTTSOLUTION 5: 23 147(sub) 19(all), mI(27, 2) 16.65 5.91 19.67 89.79 115.14 90.54 pr: 876.31, r: 1752.62 UM TTTSOLUTION 6: 24 160(sub) 16(all), tI(15, 7) 5.92 5.94 41.57 89.88 89.51 90.00 pr: 731.04, r: 1462.08 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTTSOLUTION 1: 25 209(sub) 23(all), cF( 1,12) 8.36 8.32 8.37 90.34 90.36 90.51 pr: 145.62, r: 582.46 UM TTTSOLUTION 2: 26 191(sub) 23(all), hP(12, 9) 5.85 5.92 14.56 90.61 89.25 119.52 pr: 438.42, r: 438.42 UM TTTSOLUTION 3: 27 160(sub) 23(all), tP(11, 6) 5.84 5.94 8.37 90.27 90.10 90.21 pr: 290.50, r: 290.50 UM TTTSOLUTION 4: 28 146(sub) 20(all), oI(42, 4) 8.31 8.49 16.66 90.10 90.67 90.59 pr: 586.98, r: 1173.96 UM TTTSOLUTION 5: 29 147(sub) 19(all), mI(27, 2) 16.65 5.91 19.67 89.79 115.14 90.54 pr: 876.31, r: 1752.62 UM TTTSOLUTION 6: 30 160(sub) 16(all), tI(15, 7) 5.92 5.94 41.57 89.88 89.51 90.00 pr: 731.04, r: 1462.08 UM TTTSOLUTION 7: 31 149(sub) 10(all), hR( 9, 8) 5.91 5.91 101.74 89.79 90.29 119.63 pr: 1028.21, r: 3084.63 Peak table: 500(sub) 34(all) Best cell: 209 indexed, Niggli cF( 1,12): 8.36 8.32 8.37 90.34 90.36 90.51 prim: 145.62, red: 582.46 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 32 271(sub) 23(all), cF( 1,12) 8.33 8.32 8.39 90.23 90.19 90.82 pr: 145.28, r: 581.13 UM TTTSOLUTION 2: 33 213(sub) 23(all), hP(12, 9) 5.86 5.91 14.54 90.14 90.05 119.58 pr: 438.18, r: 438.18 UM TTTSOLUTION 3: 34 197(sub) 23(all), aP(31, 0) 10.20 13.16 14.54 68.45 89.94 75.66 pr: 1750.36, r: 1750.36 UM TTTSOLUTION 4: 35 233(sub) 21(all), hR( 9, 8) 5.81 5.91 29.06 90.14 89.97 119.62 pr: 289.27, r: 867.82 UM TTTSOLUTION 5: 36 211(sub) 21(all), oC(36, 4) 5.85 30.87 14.53 89.86 90.11 90.08 pr: 1310.79, r: 2621.57 Peak table: 500(sub) 34(all) Best cell: 271 indexed, Niggli cF( 1,12): 8.33 8.32 8.39 90.23 90.19 90.82 prim: 145.28, red: 581.13 UM TTTSOLUTION 1: 37 271(sub) 23(all), cF( 1,12) 8.33 8.32 8.39 90.23 90.19 90.82 pr: 145.28, r: 581.13 UM TTTSOLUTION 2: 38 213(sub) 23(all), hP(12, 9) 5.86 5.91 14.54 90.14 90.05 119.58 pr: 438.18, r: 438.18 UM TTTSOLUTION 3: 39 194(sub) 23(all), oP(32, 3) 5.91 8.32 11.76 90.92 90.66 90.66 pr: 578.79, r: 578.79 UM TTTSOLUTION 4: 40 197(sub) 23(all), aP(31, 0) 10.20 13.16 14.54 68.45 89.94 75.66 pr: 1750.36, r: 1750.36 UM TTTSOLUTION 5: 41 233(sub) 21(all), hR( 9, 8) 5.81 5.91 29.06 90.14 89.97 119.62 pr: 289.27, r: 867.82 UM TTTSOLUTION 6: 42 211(sub) 21(all), oC(36, 4) 5.85 30.87 14.53 89.86 90.11 90.08 pr: 1310.79, r: 2621.57 Peak table: 500(sub) 34(all) Best cell: 271 indexed, Niggli cF( 1,12): 8.33 8.32 8.39 90.23 90.19 90.82 prim: 145.28, red: 581.13 UM TTTSOLUTION 1: 43 271(sub) 23(all), cF( 1,12) 8.33 8.32 8.39 90.23 90.19 90.82 pr: 145.28, r: 581.13 UM TTTSOLUTION 2: 44 213(sub) 23(all), hP(12, 9) 5.86 5.91 14.54 90.14 90.05 119.58 pr: 438.18, r: 438.18 UM TTTSOLUTION 3: 45 194(sub) 23(all), oP(32, 3) 5.91 8.32 11.76 90.92 90.66 90.66 pr: 578.79, r: 578.79 UM TTTSOLUTION 4: 46 197(sub) 23(all), aP(31, 0) 10.20 13.16 14.54 68.45 89.94 75.66 pr: 1750.36, r: 1750.36 UM TTTSOLUTION 5: 47 233(sub) 21(all), hR( 9, 8) 5.81 5.91 29.06 90.14 89.97 119.62 pr: 289.27, r: 867.82 UM TTTSOLUTION 6: 48 211(sub) 21(all), oC(36, 4) 5.85 30.87 14.53 89.86 90.11 90.08 pr: 1310.79, r: 2621.57 Peak table: 500(sub) 34(all) Best cell: 271 indexed, Niggli cF( 1,12): 8.33 8.32 8.39 90.23 90.19 90.82 prim: 145.28, red: 581.13 UM TTTSOLUTION 1: 49 271(sub) 23(all), cF( 1,12) 8.33 8.32 8.39 90.23 90.19 90.82 pr: 145.28, r: 581.13 UM TTTSOLUTION 2: 50 213(sub) 23(all), hP(12, 9) 5.86 5.91 14.54 90.14 90.05 119.58 pr: 438.18, r: 438.18 UM TTTSOLUTION 3: 51 194(sub) 23(all), oP(32, 3) 5.91 8.32 11.76 90.92 90.66 90.66 pr: 578.79, r: 578.79 UM TTTSOLUTION 4: 52 197(sub) 23(all), aP(31, 0) 10.20 13.16 14.54 68.45 89.94 75.66 pr: 1750.36, r: 1750.36 UM TTTSOLUTION 5: 53 233(sub) 21(all), hR( 9, 8) 5.81 5.91 29.06 90.14 89.97 119.62 pr: 289.27, r: 867.82 UM TTTSOLUTION 6: 54 211(sub) 21(all), oC(36, 4) 5.85 30.87 14.53 89.86 90.11 90.08 pr: 1310.79, r: 2621.57 Peak table: 500(sub) 34(all) Best cell: 271 indexed, Niggli cF( 1,12): 8.33 8.32 8.39 90.23 90.19 90.82 prim: 145.28, red: 581.13 Make subset: 0.00093 Make T-vectors: 1.61996 Make unit cell: 1.51374 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 23 obs out of 34 (total:34,skipped:0) (67.65%) UB - matrix: 0.042508 0.112328 -0.111846 ( 0.000414 0.000079 0.000184 ) -0.139906 0.088211 0.026839 ( 0.000768 0.000147 0.000340 ) 0.014629 0.033197 0.090727 ( 0.000823 0.000158 0.000365 ) M - matrix: 0.021595 -0.007081 -0.007182 ( 0.000219 0.000089 0.000102 ) -0.007081 0.021501 -0.007184 ( 0.000089 0.000033 0.000042 ) -0.007182 -0.007184 0.021461 ( 0.000102 0.000042 0.000080 ) unit cell: 5.89(3) 5.91(2) 5.93(3) 60.1(4) 60.1(5) 60.3(4) V = 146(1) UB fit with 23 obs out of 34 (total:34,skipped:0) (67.65%) UB - matrix: 0.042469 0.112339 -0.111895 ( 0.000409 0.000078 0.000181 ) -0.139817 0.088218 0.026841 ( 0.000765 0.000147 0.000339 ) 0.014484 0.033205 0.090693 ( 0.000818 0.000157 0.000363 ) M - matrix: 0.021562 -0.007083 -0.007191 ( 0.000218 0.000089 0.000102 ) -0.007083 0.021505 -0.007191 ( 0.000089 0.000033 0.000042 ) -0.007191 -0.007191 0.021466 ( 0.000102 0.000042 0.000079 ) unit cell: 5.90(3) 5.91(2) 5.93(3) 60.0(4) 60.0(5) 60.2(4) V = 147(1) UB fit with 23 obs out of 34 (total:34,skipped:0) (67.65%) UB - matrix: 0.042461 0.112342 -0.111908 ( 0.000408 0.000078 0.000181 ) -0.139798 0.088218 0.026838 ( 0.000766 0.000147 0.000340 ) 0.014451 0.033208 0.090688 ( 0.000817 0.000157 0.000363 ) M - matrix: 0.021555 -0.007083 -0.007193 ( 0.000218 0.000089 0.000102 ) -0.007083 0.021506 -0.007193 ( 0.000089 0.000033 0.000042 ) -0.007193 -0.007193 0.021468 ( 0.000102 0.000042 0.000079 ) unit cell: 5.91(3) 5.91(2) 5.93(3) 60.0(4) 60.0(5) 60.2(4) V = 147(1) Primitive unit cell refinement UB fit with 23 obs out of 34 (total:34,skipped:0) (67.65%) UB - matrix: 0.042508 0.112328 -0.111846 ( 0.000414 0.000079 0.000184 ) -0.139906 0.088211 0.026839 ( 0.000768 0.000147 0.000340 ) 0.014629 0.033197 0.090727 ( 0.000823 0.000158 0.000365 ) M - matrix: 0.021595 -0.007081 -0.007182 ( 0.000219 0.000089 0.000102 ) -0.007081 0.021501 -0.007184 ( 0.000089 0.000033 0.000042 ) -0.007182 -0.007184 0.021461 ( 0.000102 0.000042 0.000080 ) unit cell: 5.89(3) 5.91(2) 5.93(3) 60.1(4) 60.1(5) 60.3(4) V = 146(1) No constraint UB - matrix: -0.000070 0.035521 -0.076867 ( 0.000176 0.000499 0.000359 ) 0.057393 0.056287 0.025737 ( 0.000158 0.000446 0.000321 ) 0.061752 -0.052197 -0.023687 ( 0.000214 0.000606 0.000436 ) M - matrix: 0.007107 0.000005 0.000020 ( 0.000032 0.000048 0.000036 ) 0.000005 0.007154 -0.000045 ( 0.000048 0.000088 0.000053 ) 0.000020 -0.000045 0.007132 ( 0.000036 0.000053 0.000061 ) Constraint UB - matrix: -0.000070 0.035521 -0.076867 ( 0.000176 0.000499 0.000359 ) 0.057393 0.056287 0.025737 ( 0.000158 0.000446 0.000321 ) 0.061752 -0.052197 -0.023687 ( 0.000214 0.000606 0.000436 ) M - matrix: 0.007156 0.000000 0.000000 ( 0.000010 0.000000 0.000000 ) 0.000000 0.007156 0.000000 ( 0.000000 0.000010 0.000000 ) 0.000000 0.000000 0.007156 ( 0.000000 0.000000 0.000010 ) UB fit with 23 obs out of 34 (total:34,skipped:0) (67.65%) unit cell: 8.41(4) 8.39(4) 8.40(4) 89.6(4) 90.2(4) 90.0(4) V = 593(5) unit cell: 8.399(6) 8.399(6) 8.399(6) 90.0 90.0 90.0 V = 592.6(7) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 16 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 12:47:06 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:06 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:06 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.000070 0.035521 -0.076867 ( 0.000176 0.000499 0.000359 ) 0.057393 0.056287 0.025737 ( 0.000158 0.000446 0.000321 ) 0.061752 -0.052197 -0.023687 ( 0.000214 0.000606 0.000436 ) M - matrix: 0.007107 0.000005 0.000020 ( 0.000032 0.000048 0.000036 ) 0.000005 0.007154 -0.000045 ( 0.000048 0.000088 0.000053 ) 0.000020 -0.000045 0.007132 ( 0.000036 0.000053 0.000061 ) unit cell: 8.41(4) 8.39(4) 8.40(4) 89.6(4) 90.2(4) 90.0(4) V = 593(5) unit cell: 8.399(6) 8.399(6) 8.399(6) 90.0 90.0 90.0 V = 592.6(7) Lattice type P used No peaks collected! ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:47:06 2018) ******************************************************************************************************* Average 2D mosaicity: 1.096 1.322 - obtained from 45 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:47:06 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 1.00 e1: 1.10, e2: 1.32, e3: 1.21, 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 -0.000070 0.035463 -0.076639 0.057490 0.056157 0.025933 0.061855 -0.052153 -0.024189 UM S -6.9759467E-005 3.5462894E-002 -7.6638793E-002 5.7489637E-002 5.6156524E-002 2.5932851E-002 6.1855178E-002 -5.2153181E-002 -2.4189026E-002 "strategy, constraint" direct lattice (a, b, c) = (8.399, 8.399, 8.399), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(8,8) (128,9) (256,9) (384,9) (500,12) (503,256) (500,500) (384,503) (256,503) (128,503) (10,504) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (504,8) (506,256) (504,504) (384,503) (256,503) (128,503) (14,500) (9,256) 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 143/144, possible completeness: 99.31% # 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 30.79 178.00 30.00 35.00 120.00 85.00 --- 1.00 1 runs, 85.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 30.79 178.00 30.00 61.00 114.00 53.00 --- 1.00 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 1.09 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:47:13 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= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 62 peaks in the peak location table 62 peak locations are merged to 44 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 44 unindexed peaks to the CrysAlis peak table (44 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:47:13 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 1522169233! 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: 1 134(sub) 32(all), tI( 6, 7) 5.92 5.95 8.24 90.17 89.81 89.63 pr: 145.16, r: 290.33 UM TTTSOLUTION 2: 2 113(sub) 31(all), mC(10, 2) 9.99 5.99 10.11 90.38 107.65 90.47 pr: 288.04, r: 576.09 UM TTTSOLUTION 3: 3 129(sub) 29(all), tI(15, 7) 5.88 5.95 25.17 89.77 90.01 90.06 pr: 440.24, r: 880.48 UM TTTSOLUTION 4: 4 140(sub) 29(all), mC(17, 2) 10.01 5.98 20.38 89.32 108.10 89.55 pr: 579.52, r: 1159.04 UM TTTSOLUTION 5: 5 133(sub) 28(all), oI(42, 4) 5.85 8.41 29.54 90.05 90.44 90.10 pr: 726.54, r: 1453.08 UM TTTSOLUTION 6: 6 123(sub) 28(all), mC(39, 2) 25.73 5.83 17.83 89.96 103.27 89.62 pr: 1301.36, r: 2602.71 UM TTTSOLUTION 7: 7 114(sub) 28(all), aP(31, 0) 11.72 13.26 15.64 85.17 79.45 77.45 pr: 2330.62, r: 2330.62 Peak table: 500(sub) 44(all) Best cell: 134 indexed, Niggli tI( 6, 7): 5.92 5.95 8.24 90.17 89.81 89.63 prim: 145.16, red: 290.33 UM TTTSOLUTION 1: 8 193(sub) 31(all), cF( 1,12) 8.34 8.31 8.41 90.28 90.24 90.80 pr: 145.62, r: 582.49 UM TTTSOLUTION 2: 9 152(sub) 32(all), hP(12, 9) 5.86 5.88 14.50 90.10 89.84 119.34 pr: 435.83, r: 435.83 UM TTTSOLUTION 3: 10 137(sub) 29(all), hR( 9, 8) 5.93 5.89 29.05 90.00 90.08 120.49 pr: 291.29, r: 873.88 UM TTTSOLUTION 4: 11 150(sub) 29(all), mC(39, 2) 19.62 5.84 17.79 89.80 95.76 89.82 pr: 1014.63, r: 2029.27 UM TTTSOLUTION 5: 12 135(sub) 27(all), mI(37, 2) 11.83 5.85 25.84 90.10 103.14 89.69 pr: 870.78, r: 1741.56 UM TTTSOLUTION 6: 13 139(sub) 26(all), mI(27, 2) 20.51 5.88 19.75 90.50 99.86 90.32 pr: 1172.21, r: 2344.43 UM TTTSOLUTION 7: 14 157(sub) 15(all), hR( 9, 8) 5.82 5.91 58.10 89.84 90.15 119.82 pr: 577.85, r: 1733.56 Peak table: 500(sub) 44(all) Best cell: 193 indexed, Niggli cF( 1,12): 8.34 8.31 8.41 90.28 90.24 90.80 prim: 145.62, red: 582.49 UM TTTSOLUTION 1: 15 193(sub) 31(all), cF( 1,12) 8.34 8.31 8.41 90.28 90.24 90.80 pr: 145.62, r: 582.49 UM TTTSOLUTION 2: 16 152(sub) 32(all), hP(12, 9) 5.86 5.88 14.50 90.10 89.84 119.34 pr: 435.83, r: 435.83 UM TTTSOLUTION 3: 17 163(sub) 31(all), mI(27, 2) 16.76 5.88 19.65 89.69 115.25 90.47 pr: 875.34, r: 1750.68 UM TTTSOLUTION 4: 18 144(sub) 31(all), aP(31, 0) 10.24 10.27 13.17 75.42 82.26 80.20 pr: 1315.23, r: 1315.23 UM TTTSOLUTION 5: 19 180(sub) 29(all), hR( 9, 8) 5.92 5.89 29.02 90.13 90.06 120.54 pr: 290.77, r: 872.30 UM TTTSOLUTION 6: 20 150(sub) 29(all), mC(39, 2) 19.62 5.84 17.79 89.80 95.76 89.82 pr: 1014.63, r: 2029.27 UM TTTSOLUTION 7: 21 139(sub) 26(all), mI(27, 2) 20.51 5.88 19.75 90.50 99.86 90.32 pr: 1172.21, r: 2344.43 Peak table: 500(sub) 44(all) Best cell: 193 indexed, Niggli cF( 1,12): 8.34 8.31 8.41 90.28 90.24 90.80 prim: 145.62, red: 582.49 UM TTTSOLUTION 1: 22 214(sub) 32(all), cF( 1,12) 8.34 8.33 8.38 90.22 90.13 90.60 pr: 145.48, r: 581.91 UM TTTSOLUTION 2: 23 180(sub) 32(all), hP(12, 9) 5.87 5.89 14.46 90.21 89.56 119.43 pr: 435.29, r: 435.29 UM TTTSOLUTION 3: 24 180(sub) 29(all), hR( 9, 8) 5.92 5.89 29.02 90.13 90.06 120.54 pr: 290.77, r: 872.30 UM TTTSOLUTION 4: 25 150(sub) 29(all), mC(39, 2) 19.62 5.84 17.79 89.80 95.76 89.82 pr: 1014.63, r: 2029.27 UM TTTSOLUTION 5: 26 173(sub) 29(all), mC(27, 2) 19.66 5.88 24.43 89.76 111.49 89.62 pr: 1313.18, r: 2626.36 UM TTTSOLUTION 6: 27 187(sub) 28(all), tP(11, 6) 5.89 5.92 25.12 89.95 89.56 89.79 pr: 876.80, r: 876.80 UM TTTSOLUTION 7: 28 187(sub) 21(all), tI(15, 7) 5.85 5.93 41.92 89.94 89.41 89.93 pr: 727.07, r: 1454.14 Peak table: 500(sub) 44(all) Best cell: 214 indexed, Niggli cF( 1,12): 8.34 8.33 8.38 90.22 90.13 90.60 prim: 145.48, red: 581.91 UM TTTSOLUTION 1: 29 247(sub) 32(all), cF( 1,12) 8.33 8.34 8.41 90.42 90.02 90.66 pr: 145.89, r: 583.56 UM TTTSOLUTION 2: 30 180(sub) 32(all), hP(12, 9) 5.87 5.89 14.46 90.21 89.56 119.43 pr: 435.29, r: 435.29 UM TTTSOLUTION 3: 31 180(sub) 29(all), hR( 9, 8) 5.92 5.89 29.02 90.13 90.06 120.54 pr: 290.77, r: 872.30 UM TTTSOLUTION 4: 32 173(sub) 29(all), mC(27, 2) 19.66 5.88 24.43 89.76 111.49 89.62 pr: 1313.18, r: 2626.36 UM TTTSOLUTION 5: 33 187(sub) 28(all), tP(11, 6) 5.89 5.92 25.12 89.95 89.56 89.79 pr: 876.80, r: 876.80 UM TTTSOLUTION 6: 34 187(sub) 21(all), tI(15, 7) 5.85 5.93 41.92 89.94 89.41 89.93 pr: 727.07, r: 1454.14 Peak table: 500(sub) 44(all) Best cell: 247 indexed, Niggli cF( 1,12): 8.33 8.34 8.41 90.42 90.02 90.66 prim: 145.89, red: 583.56 UM TTTSOLUTION 1: 35 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 36 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 3: 37 192(sub) 14(all), hR( 9, 8) 5.89 5.93 58.12 89.80 90.52 120.08 pr: 585.18, r: 1755.54 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTTSOLUTION 1: 38 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 39 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 40 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 4: 41 192(sub) 14(all), hR( 9, 8) 5.89 5.93 58.12 89.80 90.52 120.08 pr: 585.18, r: 1755.54 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTTSOLUTION 1: 42 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 43 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 44 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 4: 45 192(sub) 14(all), hR( 9, 8) 5.89 5.93 58.12 89.80 90.52 120.08 pr: 585.18, r: 1755.54 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTTSOLUTION 1: 46 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 47 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 48 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 4: 49 192(sub) 14(all), hR( 9, 8) 5.89 5.93 58.12 89.80 90.52 120.08 pr: 585.18, r: 1755.54 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 50 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 51 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 52 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 4: 53 192(sub) 14(all), hR( 9, 8) 5.89 5.93 58.12 89.80 90.52 120.08 pr: 585.18, r: 1755.54 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTTSOLUTION 1: 54 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 55 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 56 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 4: 57 192(sub) 14(all), hR( 9, 8) 5.89 5.93 58.12 89.80 90.52 120.08 pr: 585.18, r: 1755.54 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 58 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 59 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 60 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 4: 61 212(sub) 15(all), hR( 9, 8) 5.90 5.92 57.87 90.04 90.47 120.09 pr: 583.40, r: 1750.19 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTTSOLUTION 1: 62 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 63 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 64 193(sub) 23(all), tI(15, 7) 5.92 5.95 42.11 89.36 89.95 89.99 pr: 741.36, r: 1482.72 UM TTTSOLUTION 4: 65 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 5: 66 212(sub) 15(all), hR( 9, 8) 5.90 5.92 57.87 90.04 90.47 120.09 pr: 583.40, r: 1750.19 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 67 274(sub) 32(all), cF( 1,12) 8.40 8.41 8.36 90.09 89.94 90.33 pr: 147.61, r: 590.43 UM TTTSOLUTION 2: 68 197(sub) 26(all), hP(12, 9) 5.92 5.92 14.38 90.22 89.88 119.80 pr: 437.83, r: 437.83 UM TTTSOLUTION 3: 69 193(sub) 23(all), tI(15, 7) 5.92 5.95 42.11 89.36 89.95 89.99 pr: 741.36, r: 1482.72 UM TTTSOLUTION 4: 70 210(sub) 22(all), hR( 9, 8) 5.93 5.94 28.78 90.05 90.17 120.09 pr: 292.25, r: 876.76 UM TTTSOLUTION 5: 71 212(sub) 15(all), hR( 9, 8) 5.90 5.92 57.87 90.04 90.47 120.09 pr: 583.40, r: 1750.19 Peak table: 500(sub) 44(all) Best cell: 274 indexed, Niggli cF( 1,12): 8.40 8.41 8.36 90.09 89.94 90.33 prim: 147.61, red: 590.43 UM TTT INFO: time limit reached (iokcomputedirax)! Make subset: 0.00090 Make T-vectors: 3.80174 Make unit cell: 2.45132 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 32 obs out of 44 (total:44,skipped:0) (72.73%) UB - matrix: -0.000056 -0.112332 -0.041892 ( 0.000243 0.000108 0.000694 ) -0.115113 -0.087916 0.024637 ( 0.000294 0.000130 0.000841 ) -0.122881 -0.033498 -0.136210 ( 0.000461 0.000204 0.001317 ) M - matrix: 0.028351 0.014243 0.013904 ( 0.000132 0.000050 0.000199 ) 0.014243 0.021470 0.007103 ( 0.000050 0.000036 0.000120 ) 0.013904 0.007103 0.020915 ( 0.000199 0.000120 0.000366 ) unit cell: 5.92(3) 5.929(18) 5.97(3) 90.5(3) 119.4(5) 119.9(4) V = 149(1) UB fit with 32 obs out of 44 (total:44,skipped:0) (72.73%) UB - matrix: 0.000019 -0.112253 -0.041755 ( 0.000257 0.000114 0.000734 ) -0.115142 -0.087954 0.024518 ( 0.000297 0.000132 0.000847 ) -0.122641 -0.033339 -0.135571 ( 0.000456 0.000203 0.001302 ) M - matrix: 0.028299 0.014214 0.013803 ( 0.000131 0.000051 0.000198 ) 0.014214 0.021448 0.007051 ( 0.000051 0.000037 0.000123 ) 0.013803 0.007051 0.020724 ( 0.000198 0.000123 0.000361 ) unit cell: 5.92(3) 5.930(19) 6.00(3) 90.5(3) 119.3(5) 119.9(4) V = 150(1) UB fit with 32 obs out of 44 (total:44,skipped:0) (72.73%) UB - matrix: 0.000029 -0.112241 -0.041711 ( 0.000261 0.000116 0.000746 ) -0.115138 -0.087960 0.024507 ( 0.000291 0.000130 0.000830 ) -0.122600 -0.033319 -0.135386 ( 0.000459 0.000205 0.001311 ) M - matrix: 0.028287 0.014209 0.013776 ( 0.000131 0.000051 0.000197 ) 0.014209 0.021445 0.007037 ( 0.000051 0.000037 0.000123 ) 0.013776 0.007037 0.020670 ( 0.000197 0.000123 0.000363 ) unit cell: 5.92(3) 5.930(19) 6.00(4) 90.5(3) 119.3(5) 119.9(4) V = 150(1) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 32 obs out of 44 (total:44,skipped:0) (72.73%) UB - matrix: -0.000056 -0.112332 -0.041892 ( 0.000243 0.000108 0.000694 ) -0.115113 -0.087916 0.024637 ( 0.000294 0.000130 0.000841 ) -0.122881 -0.033498 -0.136210 ( 0.000461 0.000204 0.001317 ) M - matrix: 0.028351 0.014243 0.013904 ( 0.000132 0.000050 0.000199 ) 0.014243 0.021470 0.007103 ( 0.000050 0.000036 0.000120 ) 0.013904 0.007103 0.020915 ( 0.000199 0.000120 0.000366 ) unit cell: 5.92(3) 5.929(18) 5.97(3) 90.5(3) 119.4(5) 119.9(4) V = 149(1) No constraint UB - matrix: 0.076931 0.035400 0.000023 ( 0.000265 0.000359 0.000121 ) -0.025974 0.056472 0.057353 ( 0.000262 0.000354 0.000119 ) 0.023299 -0.051494 0.061522 ( 0.000446 0.000603 0.000203 ) M - matrix: 0.007136 0.000057 -0.000054 ( 0.000048 0.000043 0.000033 ) 0.000057 0.007094 0.000072 ( 0.000043 0.000078 0.000044 ) -0.000054 0.000072 0.007074 ( 0.000033 0.000044 0.000029 ) Constraint UB - matrix: 0.076931 0.035400 0.000023 ( 0.000265 0.000359 0.000121 ) -0.025974 0.056472 0.057353 ( 0.000262 0.000354 0.000119 ) 0.023299 -0.051494 0.061522 ( 0.000446 0.000603 0.000203 ) M - matrix: 0.007155 0.000000 0.000000 ( 0.000007 0.000000 0.000000 ) 0.000000 0.007155 0.000000 ( 0.000000 0.000007 0.000000 ) 0.000000 0.000000 0.007155 ( 0.000000 0.000000 0.000007 ) UB fit with 31 obs out of 44 (total:44,skipped:0) (70.45%) unit cell: 8.40(3) 8.42(3) 8.43(4) 90.6(3) 89.6(3) 90.5(3) V = 596(4) unit cell: 8.417(4) 8.417(4) 8.417(4) 90.0 90.0 90.0 V = 596.4(5) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 20 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 12:47:20 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:20 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:20 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.076931 0.035400 0.000023 ( 0.000265 0.000359 0.000121 ) -0.025974 0.056472 0.057353 ( 0.000262 0.000354 0.000119 ) 0.023299 -0.051494 0.061522 ( 0.000446 0.000603 0.000203 ) M - matrix: 0.007136 0.000057 -0.000054 ( 0.000048 0.000043 0.000033 ) 0.000057 0.007094 0.000072 ( 0.000043 0.000078 0.000044 ) -0.000054 0.000072 0.007074 ( 0.000033 0.000044 0.000029 ) unit cell: 8.40(3) 8.42(3) 8.43(4) 90.6(3) 89.6(3) 90.5(3) V = 596(4) unit cell: 8.417(4) 8.417(4) 8.417(4) 90.0 90.0 90.0 V = 596.4(5) Lattice type P used 3 of 7 peaks identified as strong 3D profiles Average 3D mosaicity: 0.998 1.348 1.606 - obtained from 3 reflection(s) AUTO INFO: 7 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 2.033 2.033 0.6 0.0 0 0.000 1627.2 1 1.091 1.091 30.4 100.0 1 30.368 0.7 1 1.090 1.090 34.2 100.0 1 34.199 0.6 1 1.028 1.028 33.9 100.0 1 33.923 0.6 1 0.936 0.936 104.3 100.0 1 104.338 0.1 1 0.746 0.746 0.7 0.0 0 0.000 1350.0 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 7 2.033 0.637 29.4 57.1 4 50.707 0.8 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 2.033 2.033 0.6 0.0 0 0.000 1627.2 2 2.033 1.091 15.5 50.0 1 30.368 2.8 3 2.033 1.090 21.7 66.7 2 32.283 1.4 4 2.033 1.028 24.8 75.0 3 32.830 1.1 5 2.033 0.936 40.7 80.0 4 50.707 0.4 6 2.033 0.746 34.0 66.7 4 50.707 0.6 7 2.033 0.637 29.4 57.1 4 50.707 0.8 All: 7 2.033 0.637 29.4 57.1 4 50.707 0.8 To 0.9 Ang: 5 2.033 0.936 40.7 80.0 4 50.707 0.4 To 1.0 Ang: 4 2.033 1.028 24.8 75.0 3 32.830 1.1 User settings: From 1000.000 to 0.600 Ang: 7 2.033 0.637 29.4 57.1 4 50.707 0.8 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 7 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:47:20 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 1.00 e1: 1.00, e2: 1.35, e3: 1.61, 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 0.076741 0.034806 0.000258 -0.025910 0.056708 0.056689 0.023242 -0.051706 0.062346 UM S 7.6741483E-002 3.4806064E-002 2.5806951E-004 -2.5910462E-002 5.6707865E-002 5.6689063E-002 2.3241700E-002 -5.1706284E-002 6.2346351E-002 "strategy, constraint" direct lattice (a, b, c) = (8.417, 8.417, 8.417), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(8,8) (128,9) (256,9) (384,9) (500,12) (503,256) (500,500) (384,503) (256,503) (128,503) (10,504) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (504,8) (506,256) (504,504) (384,503) (256,503) (128,503) (14,500) (9,256) 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 146/147, possible completeness: 99.32% # 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 30.79 178.00 -60.00 35.00 120.00 85.00 --- 1.00 1 runs, 85.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 30.79 178.00 -60.00 37.00 94.00 57.00 --- 1.00 1 runs, 57.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 1.09 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:47:21 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= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 72 peaks in the peak location table 72 peak locations are merged to 51 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 51 unindexed peaks to the CrysAlis peak table (51 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:47:21 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 1522169241! 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: 1 239(sub) 37(all), cF( 1,12) 8.39 8.40 8.37 89.97 89.95 89.83 pr: 147.54, r: 590.14 Peak table: 500(sub) 51(all) Best cell: 239 indexed, Niggli cF( 1,12): 8.39 8.40 8.37 89.97 89.95 89.83 prim: 147.54, red: 590.14 UM TTTSOLUTION 1: 2 239(sub) 37(all), cF( 1,12) 8.39 8.40 8.37 89.97 89.95 89.83 pr: 147.54, r: 590.14 UM TTTSOLUTION 2: 3 168(sub) 34(all), tP(11, 6) 5.92 5.94 16.79 90.48 90.04 90.10 pr: 590.85, r: 590.85 Peak table: 500(sub) 51(all) Best cell: 239 indexed, Niggli cF( 1,12): 8.39 8.40 8.37 89.97 89.95 89.83 prim: 147.54, red: 590.14 UM TTTSOLUTION 1: 4 239(sub) 37(all), cF( 1,12) 8.39 8.40 8.37 89.97 89.95 89.83 pr: 147.54, r: 590.14 UM TTTSOLUTION 2: 5 168(sub) 34(all), tP(11, 6) 5.92 5.94 16.79 90.48 90.04 90.10 pr: 590.85, r: 590.85 Peak table: 500(sub) 51(all) Best cell: 239 indexed, Niggli cF( 1,12): 8.39 8.40 8.37 89.97 89.95 89.83 prim: 147.54, red: 590.14 UM TTTSOLUTION 1: 6 239(sub) 37(all), cF( 1,12) 8.39 8.40 8.37 89.97 89.95 89.83 pr: 147.54, r: 590.14 UM TTTSOLUTION 2: 7 168(sub) 34(all), tP(11, 6) 5.92 5.94 16.79 90.48 90.04 90.10 pr: 590.85, r: 590.85 Peak table: 500(sub) 51(all) Best cell: 239 indexed, Niggli cF( 1,12): 8.39 8.40 8.37 89.97 89.95 89.83 prim: 147.54, red: 590.14 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 8 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTTSOLUTION 1: 9 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTTSOLUTION 1: 10 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTTSOLUTION 1: 11 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 12 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 UM TTTSOLUTION 2: 13 227(sub) 36(all), hP(12, 9) 5.91 5.91 14.57 90.15 89.80 119.82 pr: 441.85, r: 441.85 UM TTTSOLUTION 3: 14 227(sub) 31(all), hR( 9, 8) 5.91 5.95 29.00 89.79 90.26 119.95 pr: 294.35, r: 883.06 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTTSOLUTION 1: 15 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 UM TTTSOLUTION 2: 16 227(sub) 36(all), hP(12, 9) 5.91 5.91 14.57 90.15 89.80 119.82 pr: 441.85, r: 441.85 UM TTTSOLUTION 3: 17 227(sub) 31(all), hR( 9, 8) 5.91 5.95 29.00 89.79 90.26 119.95 pr: 294.35, r: 883.06 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 18 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 UM TTTSOLUTION 2: 19 227(sub) 36(all), hP(12, 9) 5.91 5.91 14.57 90.15 89.80 119.82 pr: 441.85, r: 441.85 UM TTTSOLUTION 3: 20 227(sub) 31(all), hR( 9, 8) 5.91 5.95 29.00 89.79 90.26 119.95 pr: 294.35, r: 883.06 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 UM TTTSOLUTION 1: 21 269(sub) 37(all), cF( 1,12) 8.37 8.39 8.39 90.03 89.94 90.08 pr: 147.23, r: 588.90 UM TTTSOLUTION 2: 22 200(sub) 37(all), oP(32, 3) 5.92 8.40 11.85 90.15 90.32 90.01 pr: 589.01, r: 589.01 UM TTTSOLUTION 3: 23 227(sub) 36(all), hP(12, 9) 5.91 5.91 14.57 90.15 89.80 119.82 pr: 441.85, r: 441.85 UM TTTSOLUTION 4: 24 227(sub) 31(all), hR( 9, 8) 5.91 5.95 29.00 89.79 90.26 119.95 pr: 294.35, r: 883.06 Peak table: 500(sub) 51(all) Best cell: 269 indexed, Niggli cF( 1,12): 8.37 8.39 8.39 90.03 89.94 90.08 prim: 147.23, red: 588.90 Make subset: 0.00091 Make T-vectors: 3.28882 Make unit cell: 1.91514 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 37 obs out of 51 (total:51,skipped:0) (72.55%) UB - matrix: -0.112393 -0.069787 -0.111712 ( 0.000126 0.000333 0.000214 ) -0.088080 -0.112166 0.027411 ( 0.000150 0.000396 0.000256 ) -0.033159 0.105385 0.090525 ( 0.000165 0.000437 0.000282 ) M - matrix: 0.021490 0.014229 0.007140 ( 0.000040 0.000059 0.000040 ) 0.014229 0.028558 0.014262 ( 0.000059 0.000136 0.000071 ) 0.007140 0.014262 0.021426 ( 0.000040 0.000071 0.000071 ) unit cell: 5.911(13) 5.918(15) 5.931(14) 120.0(2) 90.14(18) 119.8(2) V = 147.1(6) UB fit with 37 obs out of 51 (total:51,skipped:0) (72.55%) UB - matrix: -0.112441 -0.069664 -0.111687 ( 0.000095 0.000251 0.000162 ) -0.088129 -0.112098 0.027386 ( 0.000131 0.000346 0.000223 ) -0.033192 0.105406 0.090507 ( 0.000160 0.000424 0.000273 ) M - matrix: 0.021512 0.014214 0.007141 ( 0.000033 0.000050 0.000034 ) 0.014214 0.028529 0.014251 ( 0.000050 0.000123 0.000063 ) 0.007141 0.014251 0.021416 ( 0.000034 0.000063 0.000062 ) unit cell: 5.905(12) 5.918(14) 5.932(12) 120.0(2) 90.16(16) 119.7(2) V = 147.1(5) UB fit with 37 obs out of 51 (total:51,skipped:0) (72.55%) UB - matrix: -0.112431 -0.069588 -0.111767 ( 0.000079 0.000210 0.000136 ) -0.088123 -0.112049 0.027308 ( 0.000140 0.000372 0.000240 ) -0.033194 0.105420 0.090472 ( 0.000148 0.000392 0.000253 ) M - matrix: 0.021508 0.014199 0.007157 ( 0.000032 0.000048 0.000032 ) 0.014199 0.028511 0.014255 ( 0.000048 0.000121 0.000059 ) 0.007157 0.014255 0.021423 ( 0.000032 0.000059 0.000056 ) unit cell: 5.903(11) 5.918(14) 5.933(11) 120.0(2) 90.23(15) 119.7(2) V = 147.1(5) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 37 obs out of 51 (total:51,skipped:0) (72.55%) UB - matrix: -0.112393 -0.069787 -0.111712 ( 0.000126 0.000333 0.000214 ) -0.088080 -0.112166 0.027411 ( 0.000150 0.000396 0.000256 ) -0.033159 0.105385 0.090525 ( 0.000165 0.000437 0.000282 ) M - matrix: 0.021490 0.014229 0.007140 ( 0.000040 0.000059 0.000040 ) 0.014229 0.028558 0.014262 ( 0.000059 0.000136 0.000071 ) 0.007140 0.014262 0.021426 ( 0.000040 0.000071 0.000071 ) unit cell: 5.911(13) 5.918(15) 5.931(14) 120.0(2) 90.14(18) 119.8(2) V = 147.1(6) No constraint UB - matrix: -0.000151 -0.077202 0.034986 ( 0.000100 0.000094 0.000124 ) -0.057434 0.025781 0.056177 ( 0.000109 0.000103 0.000136 ) -0.061775 -0.024119 -0.052725 ( 0.000159 0.000150 0.000199 ) M - matrix: 0.007115 0.000021 0.000025 ( 0.000023 0.000014 0.000018 ) 0.000021 0.007207 0.000019 ( 0.000014 0.000017 0.000015 ) 0.000025 0.000019 0.007160 ( 0.000018 0.000015 0.000027 ) Constraint UB - matrix: -0.000151 -0.077202 0.034986 ( 0.000100 0.000094 0.000124 ) -0.057434 0.025781 0.056177 ( 0.000109 0.000103 0.000136 ) -0.061775 -0.024119 -0.052725 ( 0.000159 0.000150 0.000199 ) M - matrix: 0.007153 0.000000 0.000000 ( 0.000006 0.000000 0.000000 ) 0.000000 0.007153 0.000000 ( 0.000000 0.000006 0.000000 ) 0.000000 0.000000 0.007153 ( 0.000000 0.000000 0.000006 ) UB fit with 37 obs out of 51 (total:51,skipped:0) (72.55%) unit cell: 8.409(15) 8.355(11) 8.383(14) 90.15(12) 90.20(14) 90.17(12) V = 589(2) unit cell: 8.382(3) 8.382(3) 8.382(3) 90.0 90.0 90.0 V = 589.0(4) 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 12:47:26 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:26 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:26 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.000151 -0.077202 0.034986 ( 0.000100 0.000094 0.000124 ) -0.057434 0.025781 0.056177 ( 0.000109 0.000103 0.000136 ) -0.061775 -0.024119 -0.052725 ( 0.000159 0.000150 0.000199 ) M - matrix: 0.007115 0.000021 0.000025 ( 0.000023 0.000014 0.000018 ) 0.000021 0.007207 0.000019 ( 0.000014 0.000017 0.000015 ) 0.000025 0.000019 0.007160 ( 0.000018 0.000015 0.000027 ) unit cell: 8.409(15) 8.355(11) 8.383(14) 90.15(12) 90.20(14) 90.17(12) V = 589(2) unit cell: 8.382(3) 8.382(3) 8.382(3) 90.0 90.0 90.0 V = 589.0(4) Lattice type P used No peaks collected! ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Tue Mar 27 12:47:27 2018) ******************************************************************************************************* Average 2D mosaicity: 1.081 1.422 - obtained from 71 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:47:27 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 1.00 e1: 1.08, e2: 1.42, e3: 1.25, 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 -0.000152 -0.076953 0.035191 -0.057617 0.025867 0.056316 -0.061972 -0.023860 -0.052444 UM S -1.5191511E-004 -7.6953294E-002 3.5190594E-002 -5.7616726E-002 2.5866716E-002 5.6315507E-002 -6.1971769E-002 -2.3860301E-002 -5.2444220E-002 "strategy, constraint" direct lattice (a, b, c) = (8.382, 8.382, 8.382), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 31.11:(9,9) (128,9) (256,9) (384,9) (499,13) (502,256) (499,499) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.95:(13,13) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (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 143/144, possible completeness: 99.31% # 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 31.11 178.00 30.00 35.00 120.00 85.00 --- 1.00 1 runs, 85.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 31.11 178.00 30.00 61.00 114.00 53.00 --- 1.00 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 1.09 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:47:28 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= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 82 peaks in the peak location table 82 peak locations are merged to 59 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 59 unindexed peaks to the CrysAlis peak table (59 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:47:28 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 1522169248! 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: 1 157(sub) 41(all), cF( 1,12) 8.35 8.34 8.38 90.20 90.18 90.36 pr: 145.93, r: 583.70 UM TTTSOLUTION 2: 2 149(sub) 40(all), oI(42, 4) 5.90 8.41 17.89 90.67 90.52 89.81 pr: 443.79, r: 887.58 UM TTTSOLUTION 3: 3 135(sub) 39(all), tI(18, 7) 13.27 13.23 8.35 89.81 90.05 90.38 pr: 732.86, r: 1465.73 UM TTTSOLUTION 4: 4 143(sub) 30(all), hR( 9, 8) 5.92 5.93 28.94 90.28 90.08 119.95 pr: 293.19, r: 879.58 Peak table: 500(sub) 59(all) Best cell: 157 indexed, Niggli cF( 1,12): 8.35 8.34 8.38 90.20 90.18 90.36 prim: 145.93, red: 583.70 UM TTTSOLUTION 1: 5 157(sub) 41(all), cF( 1,12) 8.35 8.34 8.38 90.20 90.18 90.36 pr: 145.93, r: 583.70 UM TTTSOLUTION 2: 6 144(sub) 39(all), hP(12, 9) 5.91 5.93 14.49 90.48 90.10 119.83 pr: 440.21, r: 440.21 UM TTTSOLUTION 3: 7 135(sub) 39(all), tI(18, 7) 13.27 13.23 8.35 89.81 90.05 90.38 pr: 732.86, r: 1465.73 UM TTTSOLUTION 4: 8 154(sub) 38(all), oP(32, 3) 5.93 10.23 14.49 90.42 90.51 90.22 pr: 879.04, r: 879.04 UM TTTSOLUTION 5: 9 168(sub) 32(all), hR( 9, 8) 5.92 5.95 28.97 90.24 90.10 119.88 pr: 294.71, r: 884.14 Peak table: 500(sub) 59(all) Best cell: 157 indexed, Niggli cF( 1,12): 8.35 8.34 8.38 90.20 90.18 90.36 prim: 145.93, red: 583.70 UM TTTSOLUTION 1: 10 157(sub) 41(all), cF( 1,12) 8.35 8.34 8.38 90.20 90.18 90.36 pr: 145.93, r: 583.70 UM TTTSOLUTION 2: 11 144(sub) 39(all), hP(12, 9) 5.91 5.93 14.49 90.48 90.10 119.83 pr: 440.21, r: 440.21 UM TTTSOLUTION 3: 12 135(sub) 39(all), tI(18, 7) 13.27 13.23 8.35 89.81 90.05 90.38 pr: 732.86, r: 1465.73 UM TTTSOLUTION 4: 13 154(sub) 38(all), oP(32, 3) 5.93 10.23 14.49 90.42 90.51 90.22 pr: 879.04, r: 879.04 UM TTTSOLUTION 5: 14 168(sub) 32(all), hR( 9, 8) 5.92 5.95 28.97 90.24 90.10 119.88 pr: 294.71, r: 884.14 UM TTTSOLUTION 6: 15 130(sub) 29(all), mC(37, 2) 38.84 5.90 10.23 89.62 94.73 89.85 pr: 1168.61, r: 2337.22 UM TTTSOLUTION 7: 16 130(sub) 21(all), hR( 9, 8) 5.91 5.94 58.02 89.79 90.29 119.91 pr: 588.21, r: 1764.63 Peak table: 500(sub) 59(all) Best cell: 157 indexed, Niggli cF( 1,12): 8.35 8.34 8.38 90.20 90.18 90.36 prim: 145.93, red: 583.70 UM TTTSOLUTION 1: 17 157(sub) 41(all), cF( 1,12) 8.35 8.34 8.38 90.20 90.18 90.36 pr: 145.93, r: 583.70 UM TTTSOLUTION 2: 18 144(sub) 39(all), hP(12, 9) 5.91 5.93 14.49 90.48 90.10 119.83 pr: 440.21, r: 440.21 UM TTTSOLUTION 3: 19 135(sub) 39(all), tI(18, 7) 13.27 13.23 8.35 89.81 90.05 90.38 pr: 732.86, r: 1465.73 UM TTTSOLUTION 4: 20 154(sub) 38(all), oP(32, 3) 5.93 10.23 14.49 90.42 90.51 90.22 pr: 879.04, r: 879.04 UM TTTSOLUTION 5: 21 168(sub) 32(all), hR( 9, 8) 5.92 5.95 28.97 90.24 90.10 119.88 pr: 294.71, r: 884.14 UM TTTSOLUTION 6: 22 130(sub) 29(all), mC(37, 2) 38.84 5.90 10.23 89.62 94.73 89.85 pr: 1168.61, r: 2337.22 UM TTTSOLUTION 7: 23 130(sub) 21(all), hR( 9, 8) 5.91 5.94 58.02 89.79 90.29 119.91 pr: 588.21, r: 1764.63 Peak table: 500(sub) 59(all) Best cell: 157 indexed, Niggli cF( 1,12): 8.35 8.34 8.38 90.20 90.18 90.36 prim: 145.93, red: 583.70 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 24 223(sub) 41(all), cF( 1,12) 8.42 8.36 8.34 89.98 90.09 90.11 pr: 146.88, r: 587.52 UM TTTSOLUTION 2: 25 163(sub) 39(all), hP(12, 9) 5.92 5.93 14.47 90.15 89.49 119.44 pr: 442.71, r: 442.71 UM TTTSOLUTION 3: 26 158(sub) 39(all), aP(31, 0) 10.21 10.23 13.22 82.18 75.26 80.17 pr: 1309.94, r: 1309.94 UM TTTSOLUTION 4: 27 160(sub) 36(all), tI(18, 7) 13.22 13.16 8.40 89.67 90.14 90.10 pr: 730.60, r: 1461.20 UM TTTSOLUTION 5: 28 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 6: 29 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 223 indexed, Niggli cF( 1,12): 8.42 8.36 8.34 89.98 90.09 90.11 prim: 146.88, red: 587.52 UM TTTSOLUTION 1: 30 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 31 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 3: 32 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTTSOLUTION 1: 33 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 34 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 3: 35 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTTSOLUTION 1: 36 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 37 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 3: 38 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTTSOLUTION 1: 39 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 40 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 3: 41 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 42 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 43 185(sub) 41(all), mC(37, 2) 19.66 5.90 10.25 89.83 99.85 89.88 pr: 585.74, r: 1171.48 UM TTTSOLUTION 3: 44 178(sub) 39(all), tI(18, 7) 13.24 13.19 8.38 89.29 89.78 90.16 pr: 731.70, r: 1463.40 UM TTTSOLUTION 4: 45 183(sub) 38(all), mC(39, 2) 18.72 8.36 11.82 90.29 108.10 89.67 pr: 879.53, r: 1759.06 UM TTTSOLUTION 5: 46 179(sub) 35(all), hP(12, 9) 5.92 5.93 14.45 90.16 90.09 119.93 pr: 439.71, r: 439.71 UM TTTSOLUTION 6: 47 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 7: 48 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTTSOLUTION 1: 49 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 50 185(sub) 41(all), mC(37, 2) 19.66 5.90 10.25 89.83 99.85 89.88 pr: 585.74, r: 1171.48 UM TTTSOLUTION 3: 51 178(sub) 39(all), tI(18, 7) 13.24 13.19 8.38 89.29 89.78 90.16 pr: 731.70, r: 1463.40 UM TTTSOLUTION 4: 52 183(sub) 38(all), mC(39, 2) 18.72 8.36 11.82 90.29 108.10 89.67 pr: 879.53, r: 1759.06 UM TTTSOLUTION 5: 53 179(sub) 35(all), hP(12, 9) 5.92 5.93 14.45 90.16 90.09 119.93 pr: 439.71, r: 439.71 UM TTTSOLUTION 6: 54 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 7: 55 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 56 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 57 185(sub) 41(all), mC(37, 2) 19.66 5.90 10.25 89.83 99.85 89.88 pr: 585.74, r: 1171.48 UM TTTSOLUTION 3: 58 178(sub) 39(all), tI(18, 7) 13.24 13.19 8.38 89.29 89.78 90.16 pr: 731.70, r: 1463.40 UM TTTSOLUTION 4: 59 183(sub) 38(all), mC(39, 2) 18.72 8.36 11.82 90.29 108.10 89.67 pr: 879.53, r: 1759.06 UM TTTSOLUTION 5: 60 179(sub) 35(all), hP(12, 9) 5.92 5.93 14.45 90.16 90.09 119.93 pr: 439.71, r: 439.71 UM TTTSOLUTION 6: 61 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 UM TTTSOLUTION 7: 62 221(sub) 29(all), hR( 9, 8) 5.89 5.92 28.98 89.51 90.46 119.89 pr: 292.10, r: 876.30 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 UM TTTSOLUTION 1: 63 246(sub) 41(all), cF( 1,12) 8.40 8.36 8.36 89.99 90.07 89.96 pr: 146.74, r: 586.95 UM TTTSOLUTION 2: 64 185(sub) 41(all), mC(37, 2) 19.66 5.90 10.25 89.83 99.85 89.88 pr: 585.74, r: 1171.48 UM TTTSOLUTION 3: 65 174(sub) 40(all), aP(44, 0) 10.24 10.28 11.85 106.58 90.07 99.57 pr: 1176.39, r: 1176.39 UM TTTSOLUTION 4: 66 178(sub) 39(all), tI(18, 7) 13.24 13.19 8.38 89.29 89.78 90.16 pr: 731.70, r: 1463.40 UM TTTSOLUTION 5: 67 183(sub) 38(all), mC(39, 2) 18.72 8.36 11.82 90.29 108.10 89.67 pr: 879.53, r: 1759.06 UM TTTSOLUTION 6: 68 179(sub) 35(all), hP(12, 9) 5.92 5.93 14.45 90.16 90.09 119.93 pr: 439.71, r: 439.71 UM TTTSOLUTION 7: 69 175(sub) 33(all), hR( 4, 8) 15.69 15.67 14.26 90.50 89.61 120.10 pr: 1011.61, r: 3034.83 Peak table: 500(sub) 59(all) Best cell: 246 indexed, Niggli cF( 1,12): 8.40 8.36 8.36 89.99 90.07 89.96 prim: 146.74, red: 586.95 Make subset: 0.00088 Make T-vectors: 3.51341 Make unit cell: 2.04798 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 41 obs out of 59 (total:59,skipped:0) (69.49%) UB - matrix: 0.041918 -0.112227 -0.000280 ( 0.000188 0.000118 0.000252 ) -0.139524 -0.088164 -0.115371 ( 0.000364 0.000229 0.000488 ) 0.014921 -0.033134 -0.123927 ( 0.000235 0.000148 0.000316 ) M - matrix: 0.021447 0.007102 0.014236 ( 0.000103 0.000051 0.000086 ) 0.007102 0.021466 0.014309 ( 0.000051 0.000049 0.000062 ) 0.014236 0.014309 0.028668 ( 0.000086 0.000062 0.000137 ) unit cell: 5.915(16) 5.927(9) 5.910(16) 120.0(2) 119.8(3) 89.99(16) V = 146.9(5) UB fit with 41 obs out of 59 (total:59,skipped:0) (69.49%) UB - matrix: 0.041909 -0.112188 -0.000324 ( 0.000190 0.000119 0.000254 ) -0.139520 -0.088128 -0.115377 ( 0.000356 0.000224 0.000478 ) 0.014901 -0.033137 -0.124006 ( 0.000236 0.000149 0.000317 ) M - matrix: 0.021444 0.007100 0.014236 ( 0.000101 0.000050 0.000084 ) 0.007100 0.021451 0.014313 ( 0.000050 0.000049 0.000061 ) 0.014236 0.014313 0.028689 ( 0.000084 0.000061 0.000135 ) unit cell: 5.915(16) 5.929(9) 5.908(16) 120.1(2) 119.8(3) 89.99(16) V = 146.9(5) UB fit with 41 obs out of 59 (total:59,skipped:0) (69.49%) UB - matrix: 0.041906 -0.112179 -0.000331 ( 0.000191 0.000120 0.000256 ) -0.139522 -0.088120 -0.115379 ( 0.000354 0.000222 0.000475 ) 0.014897 -0.033135 -0.124021 ( 0.000237 0.000149 0.000318 ) M - matrix: 0.021444 0.007100 0.014236 ( 0.000100 0.000050 0.000084 ) 0.007100 0.021447 0.014314 ( 0.000050 0.000049 0.000061 ) 0.014236 0.014314 0.028694 ( 0.000084 0.000061 0.000135 ) unit cell: 5.915(16) 5.930(9) 5.908(16) 120.1(2) 119.8(3) 89.99(16) V = 146.9(5) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 41 obs out of 59 (total:59,skipped:0) (69.49%) UB - matrix: 0.041918 -0.112227 -0.000280 ( 0.000188 0.000118 0.000252 ) -0.139524 -0.088164 -0.115371 ( 0.000364 0.000229 0.000488 ) 0.014921 -0.033134 -0.123927 ( 0.000235 0.000148 0.000316 ) M - matrix: 0.021447 0.007102 0.014236 ( 0.000103 0.000051 0.000086 ) 0.007102 0.021466 0.014309 ( 0.000051 0.000049 0.000062 ) 0.014236 0.014309 0.028668 ( 0.000086 0.000062 0.000137 ) unit cell: 5.915(16) 5.927(9) 5.910(16) 120.0(2) 119.8(3) 89.99(16) V = 146.9(5) No constraint UB - matrix: 0.035071 -0.000123 -0.077121 ( 0.000130 0.000111 0.000093 ) 0.056304 -0.057435 0.025856 ( 0.000134 0.000115 0.000096 ) -0.052692 -0.061831 -0.024036 ( 0.000178 0.000153 0.000128 ) M - matrix: 0.007177 0.000020 0.000018 ( 0.000026 0.000017 0.000015 ) 0.000020 0.007122 0.000011 ( 0.000017 0.000023 0.000014 ) 0.000018 0.000011 0.007194 ( 0.000015 0.000014 0.000016 ) Constraint UB - matrix: 0.035071 -0.000123 -0.077121 ( 0.000130 0.000111 0.000093 ) 0.056304 -0.057435 0.025856 ( 0.000134 0.000115 0.000096 ) -0.052692 -0.061831 -0.024036 ( 0.000178 0.000153 0.000128 ) M - matrix: 0.007155 0.000000 0.000000 ( 0.000006 0.000000 0.000000 ) 0.000000 0.007155 0.000000 ( 0.000000 0.000006 0.000000 ) 0.000000 0.000000 0.007155 ( 0.000000 0.000000 0.000006 ) UB fit with 40 obs out of 59 (total:59,skipped:0) (67.80%) unit cell: 8.373(13) 8.405(14) 8.363(11) 90.08(12) 90.14(12) 90.16(13) V = 589(2) unit cell: 8.380(3) 8.380(3) 8.380(3) 90.0 90.0 90.0 V = 588.5(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 26 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 12:47:34 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:34 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:34 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.035071 -0.000123 -0.077121 ( 0.000130 0.000111 0.000093 ) 0.056304 -0.057435 0.025856 ( 0.000134 0.000115 0.000096 ) -0.052692 -0.061831 -0.024036 ( 0.000178 0.000153 0.000128 ) M - matrix: 0.007177 0.000020 0.000018 ( 0.000026 0.000017 0.000015 ) 0.000020 0.007122 0.000011 ( 0.000017 0.000023 0.000014 ) 0.000018 0.000011 0.007194 ( 0.000015 0.000014 0.000016 ) unit cell: 8.373(13) 8.405(14) 8.363(11) 90.08(12) 90.14(12) 90.16(13) V = 589(2) unit cell: 8.380(3) 8.380(3) 8.380(3) 90.0 90.0 90.0 V = 588.5(4) Lattice type P used 2 of 7 peaks identified as strong 3D profiles Average 3D mosaicity: 1.006 1.346 1.645 - obtained from 2 reflection(s) AUTO INFO: 7 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 2.030 2.030 0.6 0.0 0 0.000 1627.2 1 1.363 1.363 9.7 100.0 1 9.666 7.2 1 1.090 1.090 30.3 100.0 1 30.350 0.7 1 1.026 1.026 33.9 100.0 1 33.923 0.6 1 0.936 0.936 104.3 100.0 1 104.338 0.1 1 0.746 0.746 0.7 0.0 0 0.000 1350.0 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 7 2.030 0.637 25.9 57.1 4 44.569 1.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 2.030 2.030 0.6 0.0 0 0.000 1627.2 2 2.030 1.363 5.2 50.0 1 9.666 25.4 3 2.030 1.090 13.6 66.7 2 20.008 3.7 4 2.030 1.026 18.6 75.0 3 24.646 1.9 5 2.030 0.936 35.8 80.0 4 44.569 0.5 6 2.030 0.746 29.9 66.7 4 44.569 0.8 7 2.030 0.637 25.9 57.1 4 44.569 1.0 All: 7 2.030 0.637 25.9 57.1 4 44.569 1.0 To 0.9 Ang: 5 2.030 0.936 35.8 80.0 4 44.569 0.5 To 1.0 Ang: 4 2.030 1.026 18.6 75.0 3 24.646 1.9 User settings: From 1000.000 to 0.600 Ang: 7 2.030 0.637 25.9 57.1 4 44.569 1.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 7 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:47:34 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 1.01 e1: 1.01, e2: 1.35, e3: 1.65, 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 0.035040 -0.000220 -0.077046 0.056255 -0.057761 0.025750 -0.052646 -0.061867 -0.023766 UM S 3.5040258E-002 -2.2049070E-004 -7.7046079E-002 5.6254529E-002 -5.7761150E-002 2.5749643E-002 -5.2645749E-002 -6.1867338E-002 -2.3766031E-002 "strategy, constraint" direct lattice (a, b, c) = (8.380, 8.380, 8.380), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(8,8) (128,9) (256,9) (384,9) (500,12) (503,256) (500,500) (384,503) (256,503) (128,503) (10,504) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (504,8) (506,256) (504,504) (384,503) (256,503) (128,503) (14,500) (9,256) 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 143/144, possible completeness: 99.31% # 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 30.79 178.00 30.00 35.00 120.00 85.00 --- 1.01 1 runs, 85.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 30.79 178.00 30.00 60.00 115.00 55.00 --- 1.01 1 runs, 55.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.65 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:47:35 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= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 92 peaks in the peak location table 92 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 12:47:35 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 1522169255! 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: 1 148(sub) 43(all), oI(42, 4) 5.91 8.33 17.81 90.13 90.55 90.79 pr: 438.02, r: 876.05 UM TTTSOLUTION 2: 2 132(sub) 41(all), mC(39, 2) 18.80 8.35 13.18 89.50 98.14 89.80 pr: 1023.96, r: 2047.91 UM TTTSOLUTION 3: 3 186(sub) 34(all), hR( 9, 8) 5.93 5.92 29.03 90.23 90.12 120.39 pr: 292.72, r: 878.15 UM TTTSOLUTION 4: 4 135(sub) 32(all), oC(40, 4) 11.88 33.35 5.91 89.55 89.90 90.06 pr: 1170.14, r: 2340.28 UM TTTSOLUTION 5: 5 130(sub) 15(all), hR( 9, 8) 5.92 5.92 72.60 90.13 90.25 120.54 pr: 730.22, r: 2190.67 Peak table: 500(sub) 64(all) Best cell: 148 indexed, Niggli oI(42, 4): 5.91 8.33 17.81 90.13 90.55 90.79 prim: 438.02, red: 876.05 UM TTTSOLUTION 1: 6 166(sub) 44(all), cF( 1,12) 8.42 8.36 8.37 90.19 90.49 90.85 pr: 147.23, r: 588.94 UM TTTSOLUTION 2: 7 165(sub) 44(all), oI(42, 4) 5.91 8.33 17.83 90.05 90.17 90.04 pr: 439.13, r: 878.27 UM TTTSOLUTION 3: 8 137(sub) 41(all), aP(31, 0) 10.28 15.65 17.71 67.57 84.62 71.14 pr: 2491.43, r: 2491.43 UM TTTSOLUTION 4: 9 142(sub) 37(all), hR( 4, 8) 15.63 15.60 14.53 90.44 89.85 119.85 pr: 1024.40, r: 3073.21 UM TTTSOLUTION 5: 10 186(sub) 34(all), hR( 9, 8) 5.93 5.92 29.03 90.23 90.12 120.39 pr: 292.72, r: 878.15 UM TTTSOLUTION 6: 11 135(sub) 32(all), oC(40, 4) 11.88 33.35 5.91 89.55 89.90 90.06 pr: 1170.14, r: 2340.28 UM TTTSOLUTION 7: 12 130(sub) 15(all), hR( 9, 8) 5.92 5.92 72.60 90.13 90.25 120.54 pr: 730.22, r: 2190.67 Peak table: 500(sub) 64(all) Best cell: 166 indexed, Niggli cF( 1,12): 8.42 8.36 8.37 90.19 90.49 90.85 prim: 147.23, red: 588.94 UM TTTSOLUTION 1: 13 166(sub) 44(all), cF( 1,12) 8.42 8.36 8.37 90.19 90.49 90.85 pr: 147.23, r: 588.94 UM TTTSOLUTION 2: 14 165(sub) 44(all), oI(42, 4) 5.91 8.33 17.83 90.05 90.17 90.04 pr: 439.13, r: 878.27 UM TTTSOLUTION 3: 15 167(sub) 41(all), oI(42, 4) 5.91 10.28 29.04 90.23 90.05 90.02 pr: 881.83, r: 1763.66 UM TTTSOLUTION 4: 16 219(sub) 34(all), hR( 9, 8) 5.92 5.92 29.03 90.25 90.04 120.06 pr: 293.50, r: 880.50 UM TTTSOLUTION 5: 17 154(sub) 20(all), hR( 9, 8) 5.90 5.92 57.84 89.95 90.64 120.01 pr: 583.54, r: 1750.61 Peak table: 500(sub) 64(all) Best cell: 166 indexed, Niggli cF( 1,12): 8.42 8.36 8.37 90.19 90.49 90.85 prim: 147.23, red: 588.94 UM TTTSOLUTION 1: 18 219(sub) 44(all), cF( 1,12) 8.37 8.36 8.39 90.13 90.10 90.23 pr: 146.69, r: 586.75 UM TTTSOLUTION 2: 19 167(sub) 41(all), oI(42, 4) 5.91 10.28 29.04 90.23 90.05 90.02 pr: 881.83, r: 1763.66 UM TTTSOLUTION 3: 20 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 4: 21 167(sub) 38(all), mC(39, 2) 18.66 8.38 13.25 89.98 98.04 89.75 pr: 1025.96, r: 2051.92 UM TTTSOLUTION 5: 22 163(sub) 36(all), mI(39, 2) 13.26 8.34 24.28 89.39 102.30 90.34 pr: 1311.76, r: 2623.52 UM TTTSOLUTION 6: 23 203(sub) 35(all), tI(15, 7) 5.92 5.93 25.12 89.84 89.92 90.27 pr: 440.81, r: 881.62 UM TTTSOLUTION 7: 24 219(sub) 34(all), hR( 9, 8) 5.92 5.92 29.03 90.25 90.04 120.06 pr: 293.50, r: 880.50 Peak table: 500(sub) 64(all) Best cell: 219 indexed, Niggli cF( 1,12): 8.37 8.36 8.39 90.13 90.10 90.23 prim: 146.69, red: 586.75 UM TTTSOLUTION 1: 25 219(sub) 44(all), cF( 1,12) 8.37 8.36 8.39 90.13 90.10 90.23 pr: 146.69, r: 586.75 UM TTTSOLUTION 2: 26 184(sub) 44(all), oP(32, 3) 5.93 8.36 11.86 90.01 90.13 90.20 pr: 588.44, r: 588.44 UM TTTSOLUTION 3: 27 167(sub) 41(all), oI(42, 4) 5.91 10.28 29.04 90.23 90.05 90.02 pr: 881.83, r: 1763.66 UM TTTSOLUTION 4: 28 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 5: 29 153(sub) 39(all), oI(42, 4) 5.92 8.38 41.53 90.03 90.28 90.06 pr: 1030.93, r: 2061.86 UM TTTSOLUTION 6: 30 203(sub) 35(all), tI(15, 7) 5.92 5.93 25.12 89.84 89.92 90.27 pr: 440.81, r: 881.62 UM TTTSOLUTION 7: 31 159(sub) 35(all), oC(36, 4) 5.92 30.83 14.51 89.88 90.35 90.05 pr: 1322.98, r: 2645.95 Peak table: 500(sub) 64(all) Best cell: 219 indexed, Niggli cF( 1,12): 8.37 8.36 8.39 90.13 90.10 90.23 prim: 146.69, red: 586.75 UM TTTSOLUTION 1: 32 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 33 184(sub) 44(all), oP(32, 3) 5.93 8.36 11.86 90.01 90.13 90.20 pr: 588.44, r: 588.44 UM TTTSOLUTION 3: 34 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 4: 35 203(sub) 35(all), tI(15, 7) 5.92 5.93 25.12 89.84 89.92 90.27 pr: 440.81, r: 881.62 UM TTTSOLUTION 5: 36 222(sub) 34(all), hR( 9, 8) 5.93 5.91 29.03 90.11 90.10 120.24 pr: 293.05, r: 879.15 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTTSOLUTION 1: 37 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 38 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 3: 39 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 4: 40 170(sub) 40(all), mI(27, 2) 19.68 5.91 16.76 90.17 115.31 90.14 pr: 881.09, r: 1762.17 UM TTTSOLUTION 5: 41 203(sub) 35(all), tI(15, 7) 5.92 5.93 25.12 89.84 89.92 90.27 pr: 440.81, r: 881.62 UM TTTSOLUTION 6: 42 222(sub) 34(all), hR( 9, 8) 5.93 5.91 29.03 90.11 90.10 120.24 pr: 293.05, r: 879.15 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTTSOLUTION 1: 43 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 44 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 3: 45 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 4: 46 170(sub) 40(all), mI(27, 2) 19.68 5.91 16.76 90.17 115.31 90.14 pr: 881.09, r: 1762.17 UM TTTSOLUTION 5: 47 203(sub) 35(all), tI(15, 7) 5.92 5.93 25.12 89.84 89.92 90.27 pr: 440.81, r: 881.62 UM TTTSOLUTION 6: 48 222(sub) 34(all), hR( 9, 8) 5.93 5.91 29.03 90.11 90.10 120.24 pr: 293.05, r: 879.15 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTTSOLUTION 1: 49 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 50 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 3: 51 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 4: 52 170(sub) 40(all), mI(27, 2) 19.68 5.91 16.76 90.17 115.31 90.14 pr: 881.09, r: 1762.17 UM TTTSOLUTION 5: 53 203(sub) 35(all), tI(15, 7) 5.92 5.93 25.12 89.84 89.92 90.27 pr: 440.81, r: 881.62 UM TTTSOLUTION 6: 54 222(sub) 34(all), hR( 9, 8) 5.93 5.91 29.03 90.11 90.10 120.24 pr: 293.05, r: 879.15 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 55 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 56 183(sub) 44(all), hP(12, 9) 5.90 5.90 14.53 90.07 90.04 119.75 pr: 439.52, r: 439.52 UM TTTSOLUTION 3: 57 184(sub) 44(all), aP(31, 0) 10.23 10.26 11.86 73.17 89.81 80.68 pr: 1173.38, r: 1173.38 UM TTTSOLUTION 4: 58 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 5: 59 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 6: 60 189(sub) 38(all), mC(37, 2) 25.82 5.89 11.85 90.11 103.16 89.58 pr: 877.92, r: 1755.85 UM TTTSOLUTION 7: 61 178(sub) 37(all), hR( 4, 8) 15.60 15.67 14.51 90.07 89.82 119.83 pr: 1025.47, r: 3076.40 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTTSOLUTION 1: 62 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 63 183(sub) 44(all), hP(12, 9) 5.90 5.90 14.53 90.07 90.04 119.75 pr: 439.52, r: 439.52 UM TTTSOLUTION 3: 64 184(sub) 44(all), aP(31, 0) 10.23 10.26 11.86 73.17 89.81 80.68 pr: 1173.38, r: 1173.38 UM TTTSOLUTION 4: 65 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 5: 66 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 6: 67 189(sub) 38(all), mC(37, 2) 25.82 5.89 11.85 90.11 103.16 89.58 pr: 877.92, r: 1755.85 UM TTTSOLUTION 7: 68 178(sub) 37(all), hR( 4, 8) 15.60 15.67 14.51 90.07 89.82 119.83 pr: 1025.47, r: 3076.40 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 69 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 70 183(sub) 44(all), hP(12, 9) 5.90 5.90 14.53 90.07 90.04 119.75 pr: 439.52, r: 439.52 UM TTTSOLUTION 3: 71 184(sub) 44(all), aP(31, 0) 10.23 10.26 11.86 73.17 89.81 80.68 pr: 1173.38, r: 1173.38 UM TTTSOLUTION 4: 72 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 5: 73 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 6: 74 189(sub) 38(all), mC(37, 2) 25.82 5.89 11.85 90.11 103.16 89.58 pr: 877.92, r: 1755.85 UM TTTSOLUTION 7: 75 178(sub) 37(all), hR( 4, 8) 15.60 15.67 14.51 90.07 89.82 119.83 pr: 1025.47, r: 3076.40 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTTSOLUTION 1: 76 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 77 183(sub) 44(all), hP(12, 9) 5.90 5.90 14.53 90.07 90.04 119.75 pr: 439.52, r: 439.52 UM TTTSOLUTION 3: 78 184(sub) 44(all), aP(31, 0) 10.23 10.26 11.86 73.17 89.81 80.68 pr: 1173.38, r: 1173.38 UM TTTSOLUTION 4: 79 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 5: 80 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 6: 81 189(sub) 38(all), mC(37, 2) 25.82 5.89 11.85 90.11 103.16 89.58 pr: 877.92, r: 1755.85 UM TTTSOLUTION 7: 82 178(sub) 37(all), hR( 4, 8) 15.60 15.67 14.51 90.07 89.82 119.83 pr: 1025.47, r: 3076.40 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 83 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 84 183(sub) 44(all), hP(12, 9) 5.90 5.90 14.53 90.07 90.04 119.75 pr: 439.52, r: 439.52 UM TTTSOLUTION 3: 85 184(sub) 44(all), aP(31, 0) 10.23 10.26 11.86 73.17 89.81 80.68 pr: 1173.38, r: 1173.38 UM TTTSOLUTION 4: 86 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 5: 87 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 6: 88 189(sub) 38(all), mC(37, 2) 25.82 5.89 11.85 90.11 103.16 89.58 pr: 877.92, r: 1755.85 UM TTTSOLUTION 7: 89 178(sub) 37(all), hR( 4, 8) 15.60 15.67 14.51 90.07 89.82 119.83 pr: 1025.47, r: 3076.40 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 UM TTTSOLUTION 1: 90 241(sub) 44(all), cF( 1,12) 8.37 8.37 8.37 90.23 90.24 90.36 pr: 146.63, r: 586.51 UM TTTSOLUTION 2: 91 183(sub) 44(all), hP(12, 9) 5.90 5.90 14.53 90.07 90.04 119.75 pr: 439.52, r: 439.52 UM TTTSOLUTION 3: 92 184(sub) 44(all), aP(31, 0) 10.23 10.26 11.86 73.17 89.81 80.68 pr: 1173.38, r: 1173.38 UM TTTSOLUTION 4: 93 197(sub) 42(all), tI(15, 7) 8.36 8.38 16.77 89.83 89.67 90.17 pr: 587.34, r: 1174.68 UM TTTSOLUTION 5: 94 196(sub) 40(all), mI(27, 2) 14.52 5.91 17.76 90.29 105.79 90.07 pr: 733.56, r: 1467.13 UM TTTSOLUTION 6: 95 189(sub) 38(all), mC(37, 2) 25.82 5.89 11.85 90.11 103.16 89.58 pr: 877.92, r: 1755.85 UM TTTSOLUTION 7: 96 178(sub) 37(all), hR( 4, 8) 15.60 15.67 14.51 90.07 89.82 119.83 pr: 1025.47, r: 3076.40 Peak table: 500(sub) 64(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.23 90.24 90.36 prim: 146.63, red: 586.51 Make subset: 0.00088 Make T-vectors: 3.81361 Make unit cell: 2.44161 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 44 obs out of 64 (total:64,skipped:0) (68.75%) UB - matrix: -0.111847 0.041730 0.112326 ( 0.000280 0.000253 0.000170 ) 0.027322 -0.139751 0.088240 ( 0.000311 0.000281 0.000188 ) 0.090856 0.014822 0.033198 ( 0.000216 0.000195 0.000131 ) M - matrix: 0.021511 -0.007139 -0.007136 ( 0.000076 0.000057 0.000048 ) -0.007139 0.021491 -0.007152 ( 0.000057 0.000082 0.000047 ) -0.007136 -0.007152 0.021506 ( 0.000048 0.000047 0.000051 ) unit cell: 5.909(13) 5.914(12) 5.911(12) 60.2(2) 60.2(2) 60.2(2) V = 146.6(4) UB fit with 44 obs out of 64 (total:64,skipped:0) (68.75%) UB - matrix: -0.111866 0.041721 0.112343 ( 0.000280 0.000253 0.000170 ) 0.027348 -0.139761 0.088271 ( 0.000309 0.000279 0.000187 ) 0.090836 0.014824 0.033186 ( 0.000215 0.000195 0.000131 ) M - matrix: 0.021513 -0.007143 -0.007139 ( 0.000076 0.000056 0.000048 ) -0.007143 0.021493 -0.007158 ( 0.000056 0.000081 0.000047 ) -0.007139 -0.007158 0.021514 ( 0.000048 0.000047 0.000051 ) unit cell: 5.910(13) 5.915(12) 5.911(12) 60.1(2) 60.2(2) 60.2(2) V = 146.6(4) UB fit with 44 obs out of 64 (total:64,skipped:0) (68.75%) UB - matrix: -0.111872 0.041720 0.112346 ( 0.000280 0.000253 0.000170 ) 0.027350 -0.139762 0.088275 ( 0.000309 0.000280 0.000187 ) 0.090832 0.014824 0.033185 ( 0.000215 0.000195 0.000131 ) M - matrix: 0.021514 -0.007143 -0.007140 ( 0.000076 0.000056 0.000048 ) -0.007143 0.021494 -0.007158 ( 0.000056 0.000081 0.000047 ) -0.007140 -0.007158 0.021515 ( 0.000048 0.000047 0.000051 ) unit cell: 5.910(13) 5.915(12) 5.911(12) 60.1(2) 60.2(2) 60.2(2) V = 146.6(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 44 obs out of 64 (total:64,skipped:0) (68.75%) UB - matrix: -0.111847 0.041730 0.112326 ( 0.000280 0.000253 0.000170 ) 0.027322 -0.139751 0.088240 ( 0.000311 0.000281 0.000188 ) 0.090856 0.014822 0.033198 ( 0.000216 0.000195 0.000131 ) M - matrix: 0.021511 -0.007139 -0.007136 ( 0.000076 0.000057 0.000048 ) -0.007139 0.021491 -0.007152 ( 0.000057 0.000082 0.000047 ) -0.007136 -0.007152 0.021506 ( 0.000048 0.000047 0.000051 ) unit cell: 5.909(13) 5.914(12) 5.911(12) 60.2(2) 60.2(2) 60.2(2) V = 146.6(4) No constraint UB - matrix: 0.035058 -0.000185 -0.077104 ( 0.000124 0.000104 0.000087 ) 0.056195 -0.057652 0.025903 ( 0.000146 0.000122 0.000102 ) -0.052768 -0.061969 -0.024020 ( 0.000167 0.000140 0.000118 ) M - matrix: 0.007171 0.000024 0.000020 ( 0.000026 0.000017 0.000014 ) 0.000024 0.007164 0.000009 ( 0.000017 0.000022 0.000013 ) 0.000020 0.000009 0.007193 ( 0.000014 0.000013 0.000016 ) Constraint UB - matrix: 0.035058 -0.000185 -0.077104 ( 0.000124 0.000104 0.000087 ) 0.056195 -0.057652 0.025903 ( 0.000146 0.000122 0.000102 ) -0.052768 -0.061969 -0.024020 ( 0.000167 0.000140 0.000118 ) M - matrix: 0.007161 0.000000 0.000000 ( 0.000007 0.000000 0.000000 ) 0.000000 0.007161 0.000000 ( 0.000000 0.000007 0.000000 ) 0.000000 0.000000 0.007161 ( 0.000000 0.000000 0.000007 ) UB fit with 44 obs out of 64 (total:64,skipped:0) (68.75%) unit cell: 8.376(13) 8.380(14) 8.363(10) 90.07(12) 90.16(11) 90.19(13) V = 587(2) unit cell: 8.373(4) 8.373(4) 8.373(4) 90.0 90.0 90.0 V = 587.0(5) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 27 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 12:47:41 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:41 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:41 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.035058 -0.000185 -0.077104 ( 0.000124 0.000104 0.000087 ) 0.056195 -0.057652 0.025903 ( 0.000146 0.000122 0.000102 ) -0.052768 -0.061969 -0.024020 ( 0.000167 0.000140 0.000118 ) M - matrix: 0.007171 0.000024 0.000020 ( 0.000026 0.000017 0.000014 ) 0.000024 0.007164 0.000009 ( 0.000017 0.000022 0.000013 ) 0.000020 0.000009 0.007193 ( 0.000014 0.000013 0.000016 ) unit cell: 8.376(13) 8.380(14) 8.363(10) 90.07(12) 90.16(11) 90.19(13) V = 587(2) unit cell: 8.373(4) 8.373(4) 8.373(4) 90.0 90.0 90.0 V = 587.0(5) Lattice type P used 1 of 2 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.448 0.988 - obtained from 1 reflection(s) 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 1.361 1.361 9.7 100.0 1 9.666 7.2 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 2 1.361 0.637 5.6 50.0 1 9.666 21.8 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.361 1.361 9.7 100.0 1 9.666 7.2 2 1.361 0.637 5.6 50.0 1 9.666 21.8 All: 2 1.361 0.637 5.6 50.0 1 9.666 21.8 To 0.9 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 2 1.361 0.637 5.6 50.0 1 9.666 21.8 //-------------------------------------------------------------------// //---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: STRATEGY (Tue Mar 27 12:47:42 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 21.80 e1: 1.02, e2: 4.45, e3: 0.99, 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 0.035070 -0.000301 -0.077111 0.056213 -0.057887 0.025792 -0.052785 -0.061847 -0.023765 UM S 3.5069736E-002 -3.0137869E-004 -7.7110877E-002 5.6213390E-002 -5.7886943E-002 2.5791882E-002 -5.2784780E-002 -6.1847195E-002 -2.3764597E-002 "strategy, constraint" direct lattice (a, b, c) = (8.373, 8.373, 8.373), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 139/140, possible completeness: 99.29% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 21.80 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 21.80 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 30.20, diffraction limit: 0.64 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:47:43 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= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 98 peaks in the peak location table 98 peak locations are merged to 69 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 69 unindexed peaks to the CrysAlis peak table (69 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:47:43 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 1522169263! 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: 1 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTTSOLUTION 1: 2 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTTSOLUTION 1: 3 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 UM TTTSOLUTION 2: 4 192(sub) 36(all), hR( 9, 8) 5.94 5.93 29.04 90.06 90.10 119.72 pr: 296.16, r: 888.49 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTTSOLUTION 1: 5 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 UM TTTSOLUTION 2: 6 192(sub) 36(all), hR( 9, 8) 5.94 5.93 29.04 90.06 90.10 119.72 pr: 296.16, r: 888.49 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 7 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 UM TTTSOLUTION 2: 8 169(sub) 45(all), tP(11, 6) 5.92 5.94 16.69 89.89 90.00 89.89 pr: 587.23, r: 587.23 UM TTTSOLUTION 3: 9 175(sub) 43(all), hP(12, 9) 5.92 5.92 14.50 90.31 90.18 119.68 pr: 442.08, r: 442.08 UM TTTSOLUTION 4: 10 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTTSOLUTION 1: 11 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 UM TTTSOLUTION 2: 12 169(sub) 45(all), tP(11, 6) 5.92 5.94 16.69 89.89 90.00 89.89 pr: 587.23, r: 587.23 UM TTTSOLUTION 3: 13 175(sub) 43(all), hP(12, 9) 5.92 5.92 14.50 90.31 90.18 119.68 pr: 442.08, r: 442.08 UM TTTSOLUTION 4: 14 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 15 241(sub) 49(all), cF( 1,12) 8.41 8.37 8.32 90.32 89.99 90.00 pr: 146.40, r: 585.60 UM TTTSOLUTION 2: 16 169(sub) 45(all), tP(11, 6) 5.92 5.94 16.69 89.89 90.00 89.89 pr: 587.23, r: 587.23 UM TTTSOLUTION 3: 17 175(sub) 43(all), hP(12, 9) 5.92 5.92 14.50 90.31 90.18 119.68 pr: 442.08, r: 442.08 UM TTTSOLUTION 4: 18 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 UM TTTSOLUTION 5: 19 175(sub) 20(all), hR( 9, 8) 5.95 5.93 72.41 90.04 90.04 120.14 pr: 735.75, r: 2207.25 Peak table: 500(sub) 69(all) Best cell: 241 indexed, Niggli cF( 1,12): 8.41 8.37 8.32 90.32 89.99 90.00 prim: 146.40, red: 585.60 UM TTTSOLUTION 1: 20 270(sub) 49(all), cF( 1,12) 8.37 8.37 8.35 90.19 89.98 90.09 pr: 146.31, r: 585.25 UM TTTSOLUTION 2: 21 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 270 indexed, Niggli cF( 1,12): 8.37 8.37 8.35 90.19 89.98 90.09 prim: 146.31, red: 585.25 UM TTTSOLUTION 1: 22 270(sub) 49(all), cF( 1,12) 8.37 8.37 8.35 90.19 89.98 90.09 pr: 146.31, r: 585.25 UM TTTSOLUTION 2: 23 214(sub) 47(all), hP(12, 9) 5.91 5.92 14.48 90.24 89.78 119.95 pr: 439.21, r: 439.21 UM TTTSOLUTION 3: 24 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 270 indexed, Niggli cF( 1,12): 8.37 8.37 8.35 90.19 89.98 90.09 prim: 146.31, red: 585.25 UM TTTSOLUTION 1: 25 270(sub) 49(all), cF( 1,12) 8.37 8.37 8.35 90.19 89.98 90.09 pr: 146.31, r: 585.25 UM TTTSOLUTION 2: 26 214(sub) 47(all), hP(12, 9) 5.91 5.92 14.48 90.24 89.78 119.95 pr: 439.21, r: 439.21 UM TTTSOLUTION 3: 27 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 270 indexed, Niggli cF( 1,12): 8.37 8.37 8.35 90.19 89.98 90.09 prim: 146.31, red: 585.25 UM TTTSOLUTION 1: 28 270(sub) 49(all), cF( 1,12) 8.37 8.37 8.35 90.19 89.98 90.09 pr: 146.31, r: 585.25 UM TTTSOLUTION 2: 29 214(sub) 47(all), hP(12, 9) 5.91 5.92 14.48 90.24 89.78 119.95 pr: 439.21, r: 439.21 UM TTTSOLUTION 3: 30 201(sub) 45(all), oP(32, 3) 5.92 8.39 11.79 90.08 90.00 90.15 pr: 585.56, r: 585.56 UM TTTSOLUTION 4: 31 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 270 indexed, Niggli cF( 1,12): 8.37 8.37 8.35 90.19 89.98 90.09 prim: 146.31, red: 585.25 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 32 270(sub) 49(all), cF( 1,12) 8.37 8.37 8.35 90.19 89.98 90.09 pr: 146.31, r: 585.25 UM TTTSOLUTION 2: 33 214(sub) 47(all), hP(12, 9) 5.91 5.92 14.48 90.24 89.78 119.95 pr: 439.21, r: 439.21 UM TTTSOLUTION 3: 34 201(sub) 45(all), oP(32, 3) 5.92 8.39 11.79 90.08 90.00 90.15 pr: 585.56, r: 585.56 UM TTTSOLUTION 4: 35 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 270 indexed, Niggli cF( 1,12): 8.37 8.37 8.35 90.19 89.98 90.09 prim: 146.31, red: 585.25 UM TTTSOLUTION 1: 36 270(sub) 49(all), cF( 1,12) 8.37 8.37 8.35 90.19 89.98 90.09 pr: 146.31, r: 585.25 UM TTTSOLUTION 2: 37 214(sub) 47(all), hP(12, 9) 5.91 5.92 14.48 90.24 89.78 119.95 pr: 439.21, r: 439.21 UM TTTSOLUTION 3: 38 201(sub) 45(all), oP(32, 3) 5.92 8.39 11.79 90.08 90.00 90.15 pr: 585.56, r: 585.56 UM TTTSOLUTION 4: 39 215(sub) 35(all), hR( 9, 8) 5.91 5.94 28.99 89.78 90.34 120.00 pr: 294.11, r: 882.34 Peak table: 500(sub) 69(all) Best cell: 270 indexed, Niggli cF( 1,12): 8.37 8.37 8.35 90.19 89.98 90.09 prim: 146.31, red: 585.25 Make subset: 0.00089 Make T-vectors: 3.32209 Make unit cell: 2.06596 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 49 obs out of 69 (total:69,skipped:0) (71.01%) UB - matrix: -0.153991 -0.112329 -0.112192 ( 0.000302 0.000185 0.000288 ) 0.051761 -0.088078 0.027312 ( 0.000147 0.000090 0.000140 ) -0.047990 -0.033241 0.090678 ( 0.000204 0.000125 0.000195 ) M - matrix: 0.028696 0.014334 0.014339 ( 0.000096 0.000047 0.000060 ) 0.014334 0.021480 0.007183 ( 0.000047 0.000045 0.000043 ) 0.014339 0.007183 0.021555 ( 0.000060 0.000043 0.000074 ) unit cell: 5.916(9) 5.927(7) 5.913(11) 90.08(12) 119.91(18) 119.98(14) V = 146.7(4) UB fit with 49 obs out of 69 (total:69,skipped:0) (71.01%) UB - matrix: -0.153978 -0.112292 -0.112220 ( 0.000296 0.000182 0.000282 ) 0.051750 -0.088072 0.027332 ( 0.000147 0.000090 0.000140 ) -0.047948 -0.033191 0.090699 ( 0.000203 0.000125 0.000194 ) M - matrix: 0.028686 0.014324 0.014345 ( 0.000094 0.000046 0.000059 ) 0.014324 0.021468 0.007184 ( 0.000046 0.000045 0.000042 ) 0.014345 0.007184 0.021567 ( 0.000059 0.000042 0.000073 ) unit cell: 5.918(9) 5.928(7) 5.912(11) 90.08(12) 119.93(18) 119.97(14) V = 146.8(4) UB fit with 49 obs out of 69 (total:69,skipped:0) (71.01%) UB - matrix: -0.153973 -0.112285 -0.112223 ( 0.000295 0.000181 0.000281 ) 0.051752 -0.088070 0.027335 ( 0.000146 0.000090 0.000139 ) -0.047939 -0.033183 0.090706 ( 0.000204 0.000125 0.000194 ) M - matrix: 0.028684 0.014322 0.014346 ( 0.000094 0.000046 0.000059 ) 0.014322 0.021465 0.007184 ( 0.000046 0.000044 0.000042 ) 0.014346 0.007184 0.021569 ( 0.000059 0.000042 0.000073 ) unit cell: 5.918(9) 5.928(7) 5.912(11) 90.08(12) 119.93(18) 119.97(14) V = 146.8(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 49 obs out of 69 (total:69,skipped:0) (71.01%) UB - matrix: -0.153991 -0.112329 -0.112192 ( 0.000302 0.000185 0.000288 ) 0.051761 -0.088078 0.027312 ( 0.000147 0.000090 0.000140 ) -0.047990 -0.033241 0.090678 ( 0.000204 0.000125 0.000195 ) M - matrix: 0.028696 0.014334 0.014339 ( 0.000096 0.000047 0.000060 ) 0.014334 0.021480 0.007183 ( 0.000047 0.000045 0.000043 ) 0.014339 0.007183 0.021555 ( 0.000060 0.000043 0.000074 ) unit cell: 5.916(9) 5.927(7) 5.913(11) 90.08(12) 119.91(18) 119.98(14) V = 146.7(4) No constraint UB - matrix: 0.077066 -0.000129 0.035157 ( 0.000079 0.000094 0.000107 ) -0.025948 -0.057560 0.056323 ( 0.000094 0.000112 0.000127 ) 0.024006 -0.061898 -0.052647 ( 0.000112 0.000134 0.000152 ) M - matrix: 0.007189 -0.000002 -0.000016 ( 0.000014 0.000012 0.000013 ) -0.000002 0.007144 0.000012 ( 0.000012 0.000021 0.000016 ) -0.000016 0.000012 0.007180 ( 0.000013 0.000016 0.000023 ) Constraint UB - matrix: 0.077066 -0.000129 0.035157 ( 0.000079 0.000094 0.000107 ) -0.025948 -0.057560 0.056323 ( 0.000094 0.000112 0.000127 ) 0.024006 -0.061898 -0.052647 ( 0.000112 0.000134 0.000152 ) M - matrix: 0.007161 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007161 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007161 ( 0.000000 0.000000 0.000005 ) UB fit with 48 obs out of 69 (total:69,skipped:0) (69.57%) unit cell: 8.366(9) 8.392(13) 8.371(12) 90.10(12) 89.87(10) 89.98(10) V = 588(1) unit cell: 8.376(3) 8.376(3) 8.376(3) 90.0 90.0 90.0 V = 587.6(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 27 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 12:47:48 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:47:48 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:47:48 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.077066 -0.000129 0.035157 ( 0.000079 0.000094 0.000107 ) -0.025948 -0.057560 0.056323 ( 0.000094 0.000112 0.000127 ) 0.024006 -0.061898 -0.052647 ( 0.000112 0.000134 0.000152 ) M - matrix: 0.007189 -0.000002 -0.000016 ( 0.000014 0.000012 0.000013 ) -0.000002 0.007144 0.000012 ( 0.000012 0.000021 0.000016 ) -0.000016 0.000012 0.007180 ( 0.000013 0.000016 0.000023 ) unit cell: 8.366(9) 8.392(13) 8.371(12) 90.10(12) 89.87(10) 89.98(10) V = 588(1) unit cell: 8.376(3) 8.376(3) 8.376(3) 90.0 90.0 90.0 V = 587.6(4) Lattice type P used 1 of 1 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.448 0.988 - obtained from 1 reflection(s) AUTO INFO: 1 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 1.361 1.361 9.7 100.0 1 9.666 7.2 All: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.361 1.361 9.7 100.0 1 9.666 7.2 All: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 To 0.9 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// No data found in D:\Data\xs1714a\pre_xs1714a.hklauto (iloadhklfiledifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:47:49 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 7.22 e1: 1.02, e2: 4.45, e3: 0.99, 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 0.076971 -0.000105 0.035306 -0.025916 -0.057675 0.056329 0.023976 -0.062005 -0.052455 UM S 7.6971128E-002 -1.0491284E-004 3.5305628E-002 -2.5916106E-002 -5.7675118E-002 5.6329291E-002 2.3976110E-002 -6.2005021E-002 -5.2455471E-002 "strategy, constraint" direct lattice (a, b, c) = (8.376, 8.376, 8.376), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 139/140, possible completeness: 99.29% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 7.22 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 7.22 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 14.45, diffraction limit: 1.36 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:48:05 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= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 111 peaks in the peak location table 111 peak locations are merged to 82 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 82 unindexed peaks to the CrysAlis peak table (82 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:48:05 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 1522169285! 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 59(sub) 58(all), cF( 1,12) 8.35 8.36 8.38 90.23 90.18 90.24 pr: 146.21, r: 584.82 UM TTTSOLUTION 2: 2 52(sub) 52(all), hP(12, 9) 5.92 5.92 14.51 90.25 89.93 119.91 pr: 441.10, r: 441.10 UM TTTSOLUTION 3: 3 50(sub) 52(all), hR( 4, 8) 15.66 15.69 14.50 90.05 89.98 119.90 pr: 1029.17, r: 3087.52 UM TTTSOLUTION 4: 4 49(sub) 48(all), aP(44, 0) 15.66 15.68 20.52 102.57 96.28 119.91 pr: 4119.21, r: 4119.21 UM TTTSOLUTION 5: 5 51(sub) 47(all), mC(27, 2) 19.64 5.91 24.43 89.99 111.42 89.97 pr: 1320.45, r: 2640.90 UM TTTSOLUTION 6: 6 47(sub) 45(all), aP(31, 0) 10.23 15.65 20.51 70.85 80.32 71.11 pr: 2928.51, r: 2928.51 UM TTTSOLUTION 7: 7 50(sub) 43(all), oC(23, 4) 16.76 23.66 5.92 90.27 89.93 89.86 pr: 1172.78, r: 2345.55 Peak table: 82(sub) 82(all) Best cell: 59 indexed, Niggli cF( 1,12): 8.35 8.36 8.38 90.23 90.18 90.24 prim: 146.21, red: 584.82 UM TTTSOLUTION 1: 8 59(sub) 58(all), cF( 1,12) 8.35 8.36 8.38 90.23 90.18 90.24 pr: 146.21, r: 584.82 UM TTTSOLUTION 2: 9 52(sub) 52(all), hP(12, 9) 5.92 5.92 14.51 90.25 89.93 119.91 pr: 441.10, r: 441.10 UM TTTSOLUTION 3: 10 50(sub) 52(all), hR( 4, 8) 15.66 15.69 14.50 90.05 89.98 119.90 pr: 1029.17, r: 3087.52 UM TTTSOLUTION 4: 11 49(sub) 48(all), aP(44, 0) 15.66 15.68 20.52 102.57 96.28 119.91 pr: 4119.21, r: 4119.21 UM TTTSOLUTION 5: 12 51(sub) 47(all), mC(27, 2) 19.64 5.91 24.43 89.99 111.42 89.97 pr: 1320.45, r: 2640.90 UM TTTSOLUTION 6: 13 47(sub) 45(all), aP(31, 0) 10.23 15.65 20.51 70.85 80.32 71.11 pr: 2928.51, r: 2928.51 UM TTTSOLUTION 7: 14 50(sub) 43(all), oC(23, 4) 16.76 23.66 5.92 90.27 89.93 89.86 pr: 1172.78, r: 2345.55 Peak table: 82(sub) 82(all) Best cell: 59 indexed, Niggli cF( 1,12): 8.35 8.36 8.38 90.23 90.18 90.24 prim: 146.21, red: 584.82 UM TTTSOLUTION 1: 15 59(sub) 58(all), cF( 1,12) 8.35 8.36 8.38 90.23 90.18 90.24 pr: 146.21, r: 584.82 UM TTTSOLUTION 2: 16 55(sub) 57(all), tI(15, 7) 8.37 8.39 16.74 89.95 89.92 90.08 pr: 587.58, r: 1175.15 UM TTTSOLUTION 3: 17 53(sub) 57(all), tI(18, 7) 13.24 13.24 8.39 89.96 89.98 90.06 pr: 735.20, r: 1470.40 UM TTTSOLUTION 4: 18 52(sub) 52(all), hP(12, 9) 5.92 5.92 14.51 90.25 89.93 119.91 pr: 441.10, r: 441.10 UM TTTSOLUTION 5: 19 50(sub) 52(all), hR( 4, 8) 15.66 15.69 14.50 90.05 89.98 119.90 pr: 1029.17, r: 3087.52 UM TTTSOLUTION 6: 20 49(sub) 48(all), aP(44, 0) 15.66 15.68 20.52 102.57 96.28 119.91 pr: 4119.21, r: 4119.21 UM TTTSOLUTION 7: 21 51(sub) 47(all), mC(27, 2) 19.64 5.91 24.43 89.99 111.42 89.97 pr: 1320.45, r: 2640.90 Peak table: 82(sub) 82(all) Best cell: 59 indexed, Niggli cF( 1,12): 8.35 8.36 8.38 90.23 90.18 90.24 prim: 146.21, red: 584.82 UM TTTSOLUTION 1: 22 59(sub) 58(all), cF( 1,12) 8.35 8.36 8.38 90.23 90.18 90.24 pr: 146.21, r: 584.82 UM TTTSOLUTION 2: 23 55(sub) 57(all), tI(15, 7) 8.37 8.39 16.74 89.95 89.92 90.08 pr: 587.58, r: 1175.15 UM TTTSOLUTION 3: 24 53(sub) 57(all), tI(18, 7) 13.24 13.24 8.39 89.96 89.98 90.06 pr: 735.20, r: 1470.40 UM TTTSOLUTION 4: 25 52(sub) 52(all), hP(12, 9) 5.92 5.92 14.51 90.25 89.93 119.91 pr: 441.10, r: 441.10 UM TTTSOLUTION 5: 26 50(sub) 52(all), hR( 4, 8) 15.66 15.69 14.50 90.05 89.98 119.90 pr: 1029.17, r: 3087.52 UM TTTSOLUTION 6: 27 49(sub) 48(all), aP(44, 0) 15.66 15.68 20.52 102.57 96.28 119.91 pr: 4119.21, r: 4119.21 UM TTTSOLUTION 7: 28 51(sub) 47(all), mC(27, 2) 19.64 5.91 24.43 89.99 111.42 89.97 pr: 1320.45, r: 2640.90 Peak table: 82(sub) 82(all) Best cell: 59 indexed, Niggli cF( 1,12): 8.35 8.36 8.38 90.23 90.18 90.24 prim: 146.21, red: 584.82 Make subset: 0.00001 Make T-vectors: 0.05676 Make unit cell: 0.43109 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 60 obs out of 82 (total:82,skipped:0) (73.17%) UB - matrix: -0.041774 0.111743 -0.112528 ( 0.000180 0.000224 0.000168 ) 0.139742 -0.027440 -0.088168 ( 0.000152 0.000189 0.000142 ) -0.014890 -0.090518 -0.033305 ( 0.000138 0.000172 0.000129 ) M - matrix: 0.021495 -0.007155 -0.007124 ( 0.000045 0.000037 0.000033 ) -0.007155 0.021433 -0.007140 ( 0.000037 0.000060 0.000038 ) -0.007124 -0.007140 0.021545 ( 0.000033 0.000038 0.000046 ) unit cell: 5.913(8) 5.924(10) 5.904(9) 60.16(18) 60.21(16) 60.12(17) V = 146.8(3) UB fit with 60 obs out of 82 (total:82,skipped:0) (73.17%) UB - matrix: -0.041784 0.111678 -0.112480 ( 0.000162 0.000202 0.000151 ) 0.139721 -0.027478 -0.088199 ( 0.000138 0.000172 0.000129 ) -0.014904 -0.090523 -0.033233 ( 0.000134 0.000166 0.000124 ) M - matrix: 0.021490 -0.007156 -0.007128 ( 0.000041 0.000034 0.000029 ) -0.007156 0.021421 -0.007130 ( 0.000034 0.000055 0.000035 ) -0.007128 -0.007130 0.021535 ( 0.000029 0.000035 0.000042 ) unit cell: 5.915(8) 5.926(10) 5.905(9) 60.17(17) 60.19(14) 60.11(16) V = 146.9(3) UB fit with 60 obs out of 82 (total:82,skipped:0) (73.17%) UB - matrix: -0.041781 0.111661 -0.112464 ( 0.000162 0.000201 0.000151 ) 0.139721 -0.027485 -0.088201 ( 0.000137 0.000171 0.000128 ) -0.014906 -0.090529 -0.033219 ( 0.000134 0.000166 0.000125 ) M - matrix: 0.021490 -0.007156 -0.007129 ( 0.000041 0.000034 0.000029 ) -0.007156 0.021419 -0.007126 ( 0.000034 0.000055 0.000035 ) -0.007129 -0.007126 0.021531 ( 0.000029 0.000035 0.000042 ) unit cell: 5.915(8) 5.926(10) 5.906(9) 60.17(17) 60.19(14) 60.11(16) V = 146.9(3) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 60 obs out of 82 (total:82,skipped:0) (73.17%) UB - matrix: -0.041774 0.111743 -0.112528 ( 0.000180 0.000224 0.000168 ) 0.139742 -0.027440 -0.088168 ( 0.000152 0.000189 0.000142 ) -0.014890 -0.090518 -0.033305 ( 0.000138 0.000172 0.000129 ) M - matrix: 0.021495 -0.007155 -0.007124 ( 0.000045 0.000037 0.000033 ) -0.007155 0.021433 -0.007140 ( 0.000037 0.000060 0.000038 ) -0.007124 -0.007140 0.021545 ( 0.000033 0.000038 0.000046 ) unit cell: 5.913(8) 5.924(10) 5.904(9) 60.16(18) 60.21(16) 60.12(17) V = 146.8(3) No constraint UB - matrix: -0.000216 -0.077085 0.035092 ( 0.000083 0.000067 0.000085 ) -0.057598 0.025908 0.056302 ( 0.000091 0.000073 0.000093 ) -0.061865 -0.024083 -0.052639 ( 0.000111 0.000089 0.000113 ) M - matrix: 0.007145 0.000014 0.000006 ( 0.000017 0.000010 0.000012 ) 0.000014 0.007193 0.000021 ( 0.000010 0.000012 0.000010 ) 0.000006 0.000021 0.007172 ( 0.000012 0.000010 0.000017 ) Constraint UB - matrix: -0.000216 -0.077085 0.035092 ( 0.000083 0.000067 0.000085 ) -0.057598 0.025908 0.056302 ( 0.000091 0.000073 0.000093 ) -0.061865 -0.024083 -0.052639 ( 0.000111 0.000089 0.000113 ) M - matrix: 0.007161 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007161 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007161 ( 0.000000 0.000000 0.000005 ) UB fit with 57 obs out of 82 (total:82,skipped:0) (69.51%) unit cell: 8.391(10) 8.363(7) 8.375(9) 90.17(8) 90.05(9) 90.11(8) V = 588(1) unit cell: 8.377(3) 8.377(3) 8.377(3) 90.0 90.0 90.0 V = 587.8(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 12:48:06 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:48:06 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:48:06 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.000216 -0.077085 0.035092 ( 0.000083 0.000067 0.000085 ) -0.057598 0.025908 0.056302 ( 0.000091 0.000073 0.000093 ) -0.061865 -0.024083 -0.052639 ( 0.000111 0.000089 0.000113 ) M - matrix: 0.007145 0.000014 0.000006 ( 0.000017 0.000010 0.000012 ) 0.000014 0.007193 0.000021 ( 0.000010 0.000012 0.000010 ) 0.000006 0.000021 0.007172 ( 0.000012 0.000010 0.000017 ) unit cell: 8.391(10) 8.363(7) 8.375(9) 90.17(8) 90.05(9) 90.11(8) V = 588(1) unit cell: 8.377(3) 8.377(3) 8.377(3) 90.0 90.0 90.0 V = 587.8(3) Lattice type P used 1 of 1 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.449 0.988 - obtained from 1 reflection(s) AUTO INFO: 1 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 1.361 1.361 9.7 100.0 1 9.666 7.2 All: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.361 1.361 9.7 100.0 1 9.666 7.2 All: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 To 0.9 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// No data found in D:\Data\xs1714a\pre_xs1714a.hklauto (iloadhklfiledifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:48:06 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 7.22 e1: 1.02, e2: 4.45, e3: 0.99, 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 -0.000217 -0.076960 0.035315 -0.057700 0.025981 0.056265 -0.061974 -0.023920 -0.052508 UM S -2.1682542E-004 -7.6960061E-002 3.5314745E-002 -5.7699591E-002 2.5981032E-002 5.6265197E-002 -6.1973699E-002 -2.3919954E-002 -5.2508338E-002 "strategy, constraint" direct lattice (a, b, c) = (8.377, 8.377, 8.377), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 139/140, possible completeness: 99.29% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 7.22 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 7.22 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 14.45, diffraction limit: 1.36 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:48:12 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= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 119 peaks in the peak location table 119 peak locations are merged to 85 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 85 unindexed peaks to the CrysAlis peak table (85 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:48:12 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 1522169292! 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 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 2 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 3 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 4 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 5 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTTSOLUTION 1: 6 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 7 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 8 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 9 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 10 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTTSOLUTION 1: 11 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 12 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 13 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 14 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 15 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTTSOLUTION 1: 16 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 17 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 18 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 19 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 20 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 21 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 22 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 23 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 24 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 25 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 26 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 27 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTTSOLUTION 1: 28 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 29 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 30 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 31 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 32 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 33 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 34 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 35 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 36 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 37 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 38 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 39 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTTSOLUTION 1: 40 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 41 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 42 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 43 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 44 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 45 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 46 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 47 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 48 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 49 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 50 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 51 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 UM TTTSOLUTION 1: 52 58(sub) 59(all), cF( 1,12) 8.37 8.37 8.39 90.05 90.02 90.08 pr: 146.84, r: 587.35 UM TTTSOLUTION 2: 53 50(sub) 59(all), cP( 3,10) 8.34 8.37 8.39 90.22 90.01 90.22 pr: 585.63, r: 585.63 UM TTTSOLUTION 3: 54 58(sub) 56(all), tI(18, 7) 13.22 13.23 8.38 89.87 89.90 90.15 pr: 733.33, r: 1466.66 UM TTTSOLUTION 4: 55 51(sub) 55(all), hP(12, 9) 5.91 5.92 14.53 90.21 90.02 119.87 pr: 440.87, r: 440.87 UM TTTSOLUTION 5: 56 56(sub) 49(all), mI(39, 2) 11.83 8.36 18.73 89.91 108.28 90.09 pr: 880.19, r: 1760.38 UM TTTSOLUTION 6: 57 47(sub) 45(all), oC(40, 4) 11.84 23.62 8.40 89.71 90.11 90.14 pr: 1173.73, r: 2347.46 Peak table: 85(sub) 85(all) Best cell: 58 indexed, Niggli cF( 1,12): 8.37 8.37 8.39 90.05 90.02 90.08 prim: 146.84, red: 587.35 Make subset: 0.00002 Make T-vectors: 0.12901 Make unit cell: 1.10068 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 63 obs out of 85 (total:85,skipped:0) (74.12%) UB - matrix: -0.041743 0.111739 -0.112473 ( 0.000152 0.000199 0.000149 ) 0.139782 -0.027484 -0.088191 ( 0.000128 0.000167 0.000125 ) -0.014818 -0.090543 -0.033251 ( 0.000131 0.000172 0.000129 ) M - matrix: 0.021501 -0.007164 -0.007140 ( 0.000038 0.000033 0.000028 ) -0.007164 0.021439 -0.007133 ( 0.000033 0.000055 0.000034 ) -0.007140 -0.007133 0.021533 ( 0.000028 0.000034 0.000041 ) unit cell: 5.916(8) 5.925(10) 5.908(9) 60.14(17) 60.15(14) 60.08(16) V = 146.9(3) UB fit with 63 obs out of 85 (total:85,skipped:0) (74.12%) UB - matrix: -0.041733 0.111642 -0.112479 ( 0.000152 0.000199 0.000149 ) 0.139773 -0.027519 -0.088215 ( 0.000130 0.000171 0.000128 ) -0.014816 -0.090568 -0.033245 ( 0.000130 0.000171 0.000128 ) M - matrix: 0.021498 -0.007164 -0.007143 ( 0.000039 0.000033 0.000028 ) -0.007164 0.021424 -0.007119 ( 0.000033 0.000055 0.000034 ) -0.007143 -0.007119 0.021539 ( 0.000028 0.000034 0.000041 ) unit cell: 5.917(8) 5.926(10) 5.906(9) 60.18(17) 60.16(14) 60.09(16) V = 146.9(3) UB fit with 63 obs out of 85 (total:85,skipped:0) (74.12%) UB - matrix: -0.041728 0.111616 -0.112478 ( 0.000152 0.000199 0.000149 ) 0.139773 -0.027528 -0.088218 ( 0.000131 0.000171 0.000128 ) -0.014815 -0.090576 -0.033243 ( 0.000130 0.000170 0.000128 ) M - matrix: 0.021497 -0.007163 -0.007145 ( 0.000039 0.000033 0.000028 ) -0.007163 0.021420 -0.007115 ( 0.000033 0.000055 0.000034 ) -0.007145 -0.007115 0.021539 ( 0.000028 0.000034 0.000041 ) unit cell: 5.917(8) 5.926(10) 5.905(9) 60.19(17) 60.16(14) 60.09(16) V = 146.9(3) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 63 obs out of 85 (total:85,skipped:0) (74.12%) UB - matrix: -0.041743 0.111739 -0.112473 ( 0.000152 0.000199 0.000149 ) 0.139782 -0.027484 -0.088191 ( 0.000128 0.000167 0.000125 ) -0.014818 -0.090543 -0.033251 ( 0.000131 0.000172 0.000129 ) M - matrix: 0.021501 -0.007164 -0.007140 ( 0.000038 0.000033 0.000028 ) -0.007164 0.021439 -0.007133 ( 0.000033 0.000055 0.000034 ) -0.007140 -0.007133 0.021533 ( 0.000028 0.000034 0.000041 ) unit cell: 5.916(8) 5.925(10) 5.908(9) 60.14(17) 60.15(14) 60.08(16) V = 146.9(3) No constraint UB - matrix: -0.000207 -0.077075 0.035100 ( 0.000079 0.000065 0.000081 ) -0.057630 0.025891 0.056246 ( 0.000094 0.000077 0.000096 ) -0.061822 -0.024094 -0.052634 ( 0.000111 0.000090 0.000113 ) M - matrix: 0.007143 0.000013 0.000005 ( 0.000017 0.000010 0.000012 ) 0.000013 0.007191 0.000019 ( 0.000010 0.000012 0.000010 ) 0.000005 0.000019 0.007166 ( 0.000012 0.000010 0.000017 ) Constraint UB - matrix: -0.000207 -0.077075 0.035100 ( 0.000079 0.000065 0.000081 ) -0.057630 0.025891 0.056246 ( 0.000094 0.000077 0.000096 ) -0.061822 -0.024094 -0.052634 ( 0.000111 0.000090 0.000113 ) M - matrix: 0.007159 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007159 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007159 ( 0.000000 0.000000 0.000005 ) UB fit with 60 obs out of 85 (total:85,skipped:0) (70.59%) unit cell: 8.392(10) 8.364(7) 8.379(9) 90.15(8) 90.04(9) 90.11(8) V = 588(1) unit cell: 8.378(3) 8.378(3) 8.378(3) 90.0 90.0 90.0 V = 588.2(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 37 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 12:48:14 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:48:14 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:48:14 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.000207 -0.077075 0.035100 ( 0.000079 0.000065 0.000081 ) -0.057630 0.025891 0.056246 ( 0.000094 0.000077 0.000096 ) -0.061822 -0.024094 -0.052634 ( 0.000111 0.000090 0.000113 ) M - matrix: 0.007143 0.000013 0.000005 ( 0.000017 0.000010 0.000012 ) 0.000013 0.007191 0.000019 ( 0.000010 0.000012 0.000010 ) 0.000005 0.000019 0.007166 ( 0.000012 0.000010 0.000017 ) unit cell: 8.392(10) 8.364(7) 8.379(9) 90.15(8) 90.04(9) 90.11(8) V = 588(1) unit cell: 8.378(3) 8.378(3) 8.378(3) 90.0 90.0 90.0 V = 588.2(3) Lattice type P used 1 of 2 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.450 0.988 - obtained from 1 reflection(s) 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 1.361 1.361 9.7 100.0 1 9.666 7.2 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 2 1.361 0.637 5.6 50.0 1 9.666 21.8 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.361 1.361 9.7 100.0 1 9.666 7.2 2 1.361 0.637 5.6 50.0 1 9.666 21.8 All: 2 1.361 0.637 5.6 50.0 1 9.666 21.8 To 0.9 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.361 1.361 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 2 1.361 0.637 5.6 50.0 1 9.666 21.8 //-------------------------------------------------------------------// //---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: STRATEGY (Tue Mar 27 12:48:14 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 21.80 e1: 1.02, e2: 4.45, e3: 0.99, 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 -0.000207 -0.076943 0.035307 -0.057725 0.025955 0.056223 -0.061924 -0.023937 -0.052529 UM S -2.0701826E-004 -7.6942975E-002 3.5307239E-002 -5.7725343E-002 2.5954596E-002 5.6222852E-002 -6.1924206E-002 -2.3937479E-002 -5.2528613E-002 "strategy, constraint" direct lattice (a, b, c) = (8.378, 8.378, 8.378), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 139/140, possible completeness: 99.29% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 21.80 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 21.80 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 30.67, diffraction limit: 0.64 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:48:19 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= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 123 peaks in the peak location table 123 peak locations are merged to 88 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 88 unindexed peaks to the CrysAlis peak table (88 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:48:20 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 1522169300! 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 65(sub) 64(all), cF( 1,12) 8.38 8.37 8.37 89.96 90.03 90.03 pr: 146.88, r: 587.51 UM TTTSOLUTION 2: 2 62(sub) 64(all), cP( 3,10) 8.37 8.37 8.39 90.09 90.08 90.08 pr: 587.71, r: 587.71 UM TTTSOLUTION 3: 3 54(sub) 62(all), aP(44, 0) 10.26 10.26 11.84 106.75 90.11 99.64 pr: 1174.82, r: 1174.82 UM TTTSOLUTION 4: 4 56(sub) 61(all), aP(31, 0) 10.25 10.27 13.24 82.62 75.08 80.50 pr: 1322.21, r: 1322.21 UM TTTSOLUTION 5: 5 57(sub) 60(all), tI(18, 7) 13.25 13.25 8.36 89.93 89.96 90.00 pr: 734.02, r: 1468.04 UM TTTSOLUTION 6: 6 57(sub) 46(all), oC(40, 4) 8.38 25.15 8.36 89.92 89.98 90.01 pr: 880.82, r: 1761.64 UM TTTSOLUTION 7: 7 53(sub) 45(all), tI(15, 7) 5.92 5.92 25.15 89.90 89.95 90.11 pr: 440.90, r: 881.80 Peak table: 88(sub) 88(all) Best cell: 65 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 89.96 90.03 90.03 prim: 146.88, red: 587.51 UM TTTSOLUTION 1: 8 65(sub) 64(all), cF( 1,12) 8.38 8.37 8.37 89.96 90.03 90.03 pr: 146.88, r: 587.51 UM TTTSOLUTION 2: 9 62(sub) 64(all), cP( 3,10) 8.37 8.37 8.39 90.09 90.08 90.08 pr: 587.71, r: 587.71 UM TTTSOLUTION 3: 10 54(sub) 62(all), aP(44, 0) 10.26 10.26 11.84 106.75 90.11 99.64 pr: 1174.82, r: 1174.82 UM TTTSOLUTION 4: 11 56(sub) 61(all), aP(31, 0) 10.25 10.27 13.24 82.62 75.08 80.50 pr: 1322.21, r: 1322.21 UM TTTSOLUTION 5: 12 57(sub) 60(all), tI(18, 7) 13.25 13.25 8.36 89.93 89.96 90.00 pr: 734.02, r: 1468.04 UM TTTSOLUTION 6: 13 57(sub) 46(all), oC(40, 4) 8.38 25.15 8.36 89.92 89.98 90.01 pr: 880.82, r: 1761.64 UM TTTSOLUTION 7: 14 53(sub) 45(all), tI(15, 7) 5.92 5.92 25.15 89.90 89.95 90.11 pr: 440.90, r: 881.80 Peak table: 88(sub) 88(all) Best cell: 65 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 89.96 90.03 90.03 prim: 146.88, red: 587.51 UM TTTSOLUTION 1: 15 65(sub) 64(all), cF( 1,12) 8.38 8.37 8.37 89.96 90.03 90.03 pr: 146.88, r: 587.51 UM TTTSOLUTION 2: 16 62(sub) 64(all), cP( 3,10) 8.37 8.37 8.39 90.09 90.08 90.08 pr: 587.71, r: 587.71 UM TTTSOLUTION 3: 17 54(sub) 62(all), aP(44, 0) 10.26 10.26 11.84 106.75 90.11 99.64 pr: 1174.82, r: 1174.82 UM TTTSOLUTION 4: 18 56(sub) 61(all), aP(31, 0) 10.25 10.27 13.24 82.62 75.08 80.50 pr: 1322.21, r: 1322.21 UM TTTSOLUTION 5: 19 57(sub) 60(all), tI(18, 7) 13.25 13.25 8.36 89.93 89.96 90.00 pr: 734.02, r: 1468.04 UM TTTSOLUTION 6: 20 57(sub) 46(all), oC(40, 4) 8.38 25.15 8.36 89.92 89.98 90.01 pr: 880.82, r: 1761.64 UM TTTSOLUTION 7: 21 53(sub) 45(all), tI(15, 7) 5.92 5.92 25.15 89.90 89.95 90.11 pr: 440.90, r: 881.80 Peak table: 88(sub) 88(all) Best cell: 65 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 89.96 90.03 90.03 prim: 146.88, red: 587.51 UM TTTSOLUTION 1: 22 65(sub) 64(all), cF( 1,12) 8.38 8.37 8.37 89.96 90.03 90.03 pr: 146.88, r: 587.51 UM TTTSOLUTION 2: 23 62(sub) 64(all), cP( 3,10) 8.37 8.37 8.39 90.09 90.08 90.08 pr: 587.71, r: 587.71 UM TTTSOLUTION 3: 24 54(sub) 62(all), aP(44, 0) 10.26 10.26 11.84 106.75 90.11 99.64 pr: 1174.82, r: 1174.82 UM TTTSOLUTION 4: 25 56(sub) 61(all), aP(31, 0) 10.25 10.27 13.24 82.62 75.08 80.50 pr: 1322.21, r: 1322.21 UM TTTSOLUTION 5: 26 57(sub) 60(all), tI(18, 7) 13.25 13.25 8.36 89.93 89.96 90.00 pr: 734.02, r: 1468.04 UM TTTSOLUTION 6: 27 55(sub) 55(all), mC(39, 2) 18.73 8.38 13.21 90.11 98.11 89.95 pr: 1026.25, r: 2052.51 UM TTTSOLUTION 7: 28 57(sub) 46(all), oC(40, 4) 8.38 25.15 8.36 89.92 89.98 90.01 pr: 880.82, r: 1761.64 Peak table: 88(sub) 88(all) Best cell: 65 indexed, Niggli cF( 1,12): 8.38 8.37 8.37 89.96 90.03 90.03 prim: 146.88, red: 587.51 Make subset: 0.00001 Make T-vectors: 0.06163 Make unit cell: 0.41651 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 64 obs out of 88 (total:88,skipped:0) (72.73%) UB - matrix: 0.041691 -0.112286 -0.000309 ( 0.000101 0.000101 0.000177 ) -0.139773 -0.088051 -0.115296 ( 0.000179 0.000178 0.000312 ) 0.014786 -0.033191 -0.123667 ( 0.000147 0.000146 0.000256 ) M - matrix: 0.021493 0.007135 0.014274 ( 0.000051 0.000032 0.000052 ) 0.007135 0.021463 0.014291 ( 0.000032 0.000040 0.000044 ) 0.014274 0.014291 0.028587 ( 0.000052 0.000044 0.000096 ) unit cell: 5.918(10) 5.928(6) 5.926(12) 120.01(16) 119.9(2) 90.00(11) V = 147.2(4) UB fit with 64 obs out of 88 (total:88,skipped:0) (72.73%) UB - matrix: 0.041707 -0.112265 -0.000342 ( 0.000101 0.000100 0.000176 ) -0.139742 -0.088051 -0.115293 ( 0.000178 0.000178 0.000312 ) 0.014804 -0.033175 -0.123661 ( 0.000146 0.000146 0.000255 ) M - matrix: 0.021486 0.007131 0.014266 ( 0.000051 0.000032 0.000052 ) 0.007131 0.021457 0.014292 ( 0.000032 0.000040 0.000044 ) 0.014266 0.014292 0.028585 ( 0.000052 0.000044 0.000096 ) unit cell: 5.918(10) 5.929(6) 5.926(12) 120.02(16) 119.9(2) 89.99(11) V = 147.2(4) UB fit with 64 obs out of 88 (total:88,skipped:0) (72.73%) UB - matrix: 0.041711 -0.112259 -0.000350 ( 0.000101 0.000100 0.000176 ) -0.139735 -0.088051 -0.115292 ( 0.000178 0.000178 0.000312 ) 0.014808 -0.033172 -0.123661 ( 0.000146 0.000146 0.000255 ) M - matrix: 0.021485 0.007130 0.014265 ( 0.000051 0.000032 0.000052 ) 0.007130 0.021455 0.014293 ( 0.000032 0.000040 0.000044 ) 0.014265 0.014293 0.028585 ( 0.000052 0.000044 0.000096 ) unit cell: 5.918(10) 5.930(6) 5.926(12) 120.03(16) 119.9(2) 89.99(11) V = 147.2(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 64 obs out of 88 (total:88,skipped:0) (72.73%) UB - matrix: 0.041691 -0.112286 -0.000309 ( 0.000101 0.000101 0.000177 ) -0.139773 -0.088051 -0.115296 ( 0.000179 0.000178 0.000312 ) 0.014786 -0.033191 -0.123667 ( 0.000147 0.000146 0.000256 ) M - matrix: 0.021493 0.007135 0.014274 ( 0.000051 0.000032 0.000052 ) 0.007135 0.021463 0.014291 ( 0.000032 0.000040 0.000044 ) 0.014274 0.014291 0.028587 ( 0.000052 0.000044 0.000096 ) unit cell: 5.918(10) 5.928(6) 5.926(12) 120.01(16) 119.9(2) 90.00(11) V = 147.2(4) No constraint UB - matrix: -0.077028 0.035147 -0.000189 ( 0.000066 0.000084 0.000082 ) 0.025949 0.056316 -0.057592 ( 0.000073 0.000093 0.000091 ) -0.024025 -0.052575 -0.061813 ( 0.000088 0.000112 0.000110 ) M - matrix: 0.007184 0.000017 0.000005 ( 0.000012 0.000010 0.000010 ) 0.000017 0.007171 -0.000000 ( 0.000010 0.000017 0.000012 ) 0.000005 -0.000000 0.007138 ( 0.000010 0.000012 0.000017 ) Constraint UB - matrix: -0.077028 0.035147 -0.000189 ( 0.000066 0.000084 0.000082 ) 0.025949 0.056316 -0.057592 ( 0.000073 0.000093 0.000091 ) -0.024025 -0.052575 -0.061813 ( 0.000088 0.000112 0.000110 ) M - matrix: 0.007161 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007161 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007161 ( 0.000000 0.000000 0.000005 ) UB fit with 63 obs out of 88 (total:88,skipped:0) (71.59%) unit cell: 8.369(7) 8.376(9) 8.396(10) 90.00(9) 90.04(8) 90.14(8) V = 588(1) unit cell: 8.380(3) 8.380(3) 8.380(3) 90.0 90.0 90.0 V = 588.5(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 38 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 12:48:20 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:48:20 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:48:20 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.077028 0.035147 -0.000189 ( 0.000066 0.000084 0.000082 ) 0.025949 0.056316 -0.057592 ( 0.000073 0.000093 0.000091 ) -0.024025 -0.052575 -0.061813 ( 0.000088 0.000112 0.000110 ) M - matrix: 0.007184 0.000017 0.000005 ( 0.000012 0.000010 0.000010 ) 0.000017 0.007171 -0.000000 ( 0.000010 0.000017 0.000012 ) 0.000005 -0.000000 0.007138 ( 0.000010 0.000012 0.000017 ) unit cell: 8.369(7) 8.376(9) 8.396(10) 90.00(9) 90.04(8) 90.14(8) V = 588(1) unit cell: 8.380(3) 8.380(3) 8.380(3) 90.0 90.0 90.0 V = 588.5(3) Lattice type P used 1 of 2 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.449 0.988 - obtained from 1 reflection(s) 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 1.360 1.360 9.7 100.0 1 9.666 7.2 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 2 1.360 0.637 5.6 50.0 1 9.666 21.8 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.360 1.360 9.7 100.0 1 9.666 7.2 2 1.360 0.637 5.6 50.0 1 9.666 21.8 All: 2 1.360 0.637 5.6 50.0 1 9.666 21.8 To 0.9 Ang: 1 1.360 1.360 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.360 1.360 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 2 1.360 0.637 5.6 50.0 1 9.666 21.8 //-------------------------------------------------------------------// //---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: STRATEGY (Tue Mar 27 12:48:21 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 21.80 e1: 1.02, e2: 4.45, e3: 0.99, 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 -0.076922 0.035314 -0.000133 0.025913 0.056227 -0.057716 -0.023992 -0.052493 -0.061911 UM S -7.6922240E-002 3.5314328E-002 -1.3294029E-004 2.5913264E-002 5.6227420E-002 -5.7715946E-002 -2.3992128E-002 -5.2493104E-002 -6.1911246E-002 "strategy, constraint" direct lattice (a, b, c) = (8.380, 8.380, 8.380), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 143/144, possible completeness: 99.31% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 21.80 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 21.80 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 30.94, diffraction limit: 0.64 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:48:27 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= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 132 peaks in the peak location table 132 peak locations are merged to 96 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 96 unindexed peaks to the CrysAlis peak table (96 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:48:27 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 1522169307! 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 73(sub) 72(all), cF( 1,12) 8.37 8.38 8.38 90.09 90.02 90.06 pr: 147.08, r: 588.34 UM TTTSOLUTION 2: 2 66(sub) 68(all), tI(18, 7) 13.23 13.26 8.38 89.87 90.07 90.11 pr: 735.51, r: 1471.02 UM TTTSOLUTION 3: 3 63(sub) 67(all), tP(21, 6) 13.21 13.24 8.39 89.94 89.88 89.87 pr: 1466.97, r: 1466.97 UM TTTSOLUTION 4: 4 61(sub) 67(all), aP(31, 0) 10.24 10.26 13.25 82.49 75.02 80.39 pr: 1320.20, r: 1320.20 UM TTTSOLUTION 5: 5 68(sub) 65(all), mC(39, 2) 18.71 8.39 13.21 89.92 97.83 89.93 pr: 1027.56, r: 2055.12 UM TTTSOLUTION 6: 6 59(sub) 62(all), aP(31, 0) 10.25 15.67 15.67 60.08 70.93 83.71 pr: 2056.51, r: 2056.51 UM TTTSOLUTION 7: 7 67(sub) 60(all), tI(15, 7) 8.38 8.39 16.73 89.83 89.87 89.97 pr: 587.95, r: 1175.90 Peak table: 96(sub) 96(all) Best cell: 73 indexed, Niggli cF( 1,12): 8.37 8.38 8.38 90.09 90.02 90.06 prim: 147.08, red: 588.34 UM TTTSOLUTION 1: 8 73(sub) 72(all), cF( 1,12) 8.37 8.38 8.38 90.09 90.02 90.06 pr: 147.08, r: 588.34 UM TTTSOLUTION 2: 9 59(sub) 69(all), aP(44, 0) 10.24 10.27 11.87 90.20 106.77 99.95 pr: 1175.80, r: 1175.80 UM TTTSOLUTION 3: 10 66(sub) 68(all), tI(18, 7) 13.23 13.26 8.38 89.87 90.07 90.11 pr: 735.51, r: 1471.02 UM TTTSOLUTION 4: 11 74(sub) 67(all), tI(15, 7) 8.38 8.39 16.76 89.90 89.78 89.90 pr: 588.84, r: 1177.68 UM TTTSOLUTION 5: 12 63(sub) 67(all), tP(21, 6) 13.21 13.24 8.39 89.94 89.88 89.87 pr: 1466.97, r: 1466.97 UM TTTSOLUTION 6: 13 61(sub) 67(all), aP(31, 0) 10.24 10.26 13.25 82.49 75.02 80.39 pr: 1320.20, r: 1320.20 UM TTTSOLUTION 7: 14 68(sub) 65(all), mC(39, 2) 18.71 8.39 13.21 89.92 97.83 89.93 pr: 1027.56, r: 2055.12 Peak table: 96(sub) 96(all) Best cell: 73 indexed, Niggli cF( 1,12): 8.37 8.38 8.38 90.09 90.02 90.06 prim: 147.08, red: 588.34 UM TTTSOLUTION 1: 15 73(sub) 72(all), cF( 1,12) 8.37 8.38 8.38 90.09 90.02 90.06 pr: 147.08, r: 588.34 UM TTTSOLUTION 2: 16 66(sub) 68(all), tI(18, 7) 13.23 13.26 8.38 89.87 90.07 90.11 pr: 735.51, r: 1471.02 UM TTTSOLUTION 3: 17 74(sub) 67(all), tI(15, 7) 8.38 8.39 16.76 89.90 89.78 89.90 pr: 588.84, r: 1177.68 UM TTTSOLUTION 4: 18 61(sub) 67(all), aP(31, 0) 10.24 10.26 13.25 82.49 75.02 80.39 pr: 1320.20, r: 1320.20 UM TTTSOLUTION 5: 19 60(sub) 66(all), mP(35, 1) 13.26 8.37 24.44 89.98 102.42 90.08 pr: 2647.52, r: 2647.52 UM TTTSOLUTION 6: 20 68(sub) 65(all), mC(39, 2) 18.71 8.39 13.21 89.92 97.83 89.93 pr: 1027.56, r: 2055.12 UM TTTSOLUTION 7: 21 62(sub) 63(all), tI(18, 7) 17.79 17.78 8.37 89.94 90.00 90.04 pr: 1324.20, r: 2648.41 Peak table: 96(sub) 96(all) Best cell: 73 indexed, Niggli cF( 1,12): 8.37 8.38 8.38 90.09 90.02 90.06 prim: 147.08, red: 588.34 UM TTTSOLUTION 1: 22 73(sub) 72(all), cF( 1,12) 8.37 8.38 8.38 90.09 90.02 90.06 pr: 147.08, r: 588.34 UM TTTSOLUTION 2: 23 69(sub) 70(all), hP(12, 9) 5.92 5.92 14.52 90.06 90.01 119.99 pr: 441.39, r: 441.39 UM TTTSOLUTION 3: 24 66(sub) 68(all), tI(18, 7) 13.23 13.26 8.38 89.87 90.07 90.11 pr: 735.51, r: 1471.02 UM TTTSOLUTION 4: 25 74(sub) 67(all), tI(15, 7) 8.38 8.39 16.76 89.90 89.78 89.90 pr: 588.84, r: 1177.68 UM TTTSOLUTION 5: 26 60(sub) 66(all), mP(35, 1) 13.26 8.37 24.44 89.98 102.42 90.08 pr: 2647.52, r: 2647.52 UM TTTSOLUTION 6: 27 68(sub) 65(all), mC(39, 2) 18.71 8.39 13.21 89.92 97.83 89.93 pr: 1027.56, r: 2055.12 UM TTTSOLUTION 7: 28 62(sub) 63(all), tI(18, 7) 17.79 17.78 8.37 89.94 90.00 90.04 pr: 1324.20, r: 2648.41 Peak table: 96(sub) 96(all) Best cell: 73 indexed, Niggli cF( 1,12): 8.37 8.38 8.38 90.09 90.02 90.06 prim: 147.08, red: 588.34 Make subset: 0.00001 Make T-vectors: 0.06808 Make unit cell: 0.46612 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 73 obs out of 96 (total:96,skipped:0) (76.04%) UB - matrix: 0.041852 -0.112294 0.112064 ( 0.000271 0.000135 0.000168 ) -0.024561 -0.088084 -0.027262 ( 0.000207 0.000103 0.000128 ) 0.138396 -0.033218 -0.090500 ( 0.000273 0.000136 0.000169 ) M - matrix: 0.021508 -0.007134 -0.007165 ( 0.000079 0.000042 0.000047 ) -0.007134 0.021472 -0.007176 ( 0.000042 0.000036 0.000030 ) -0.007165 -0.007176 0.021492 ( 0.000047 0.000030 0.000049 ) unit cell: 5.919(10) 5.925(10) 5.926(9) 60.00(17) 60.03(17) 60.08(17) V = 147.1(4) UB fit with 73 obs out of 96 (total:96,skipped:0) (76.04%) UB - matrix: 0.041850 -0.112275 0.112063 ( 0.000271 0.000135 0.000168 ) -0.024596 -0.088088 -0.027209 ( 0.000205 0.000102 0.000127 ) 0.138408 -0.033204 -0.090531 ( 0.000273 0.000136 0.000169 ) M - matrix: 0.021513 -0.007128 -0.007171 ( 0.000080 0.000042 0.000047 ) -0.007128 0.021468 -0.007179 ( 0.000042 0.000036 0.000030 ) -0.007171 -0.007179 0.021494 ( 0.000047 0.000030 0.000049 ) unit cell: 5.918(10) 5.926(9) 5.926(9) 59.99(17) 60.02(17) 60.09(17) V = 147.1(4) UB fit with 73 obs out of 96 (total:96,skipped:0) (76.04%) UB - matrix: 0.041853 -0.112272 0.112060 ( 0.000271 0.000135 0.000168 ) -0.024602 -0.088090 -0.027198 ( 0.000204 0.000102 0.000127 ) 0.138410 -0.033200 -0.090538 ( 0.000274 0.000136 0.000170 ) M - matrix: 0.021514 -0.007127 -0.007172 ( 0.000080 0.000042 0.000047 ) -0.007127 0.021467 -0.007179 ( 0.000042 0.000036 0.000030 ) -0.007172 -0.007179 0.021494 ( 0.000047 0.000030 0.000049 ) unit cell: 5.918(10) 5.926(9) 5.926(9) 59.99(17) 60.02(17) 60.09(17) V = 147.1(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 73 obs out of 96 (total:96,skipped:0) (76.04%) UB - matrix: 0.041852 -0.112294 0.112064 ( 0.000271 0.000135 0.000168 ) -0.024561 -0.088084 -0.027262 ( 0.000207 0.000103 0.000128 ) 0.138396 -0.033218 -0.090500 ( 0.000273 0.000136 0.000169 ) M - matrix: 0.021508 -0.007134 -0.007165 ( 0.000079 0.000042 0.000047 ) -0.007134 0.021472 -0.007176 ( 0.000042 0.000036 0.000030 ) -0.007165 -0.007176 0.021492 ( 0.000047 0.000030 0.000049 ) unit cell: 5.919(10) 5.925(10) 5.926(9) 60.00(17) 60.03(17) 60.08(17) V = 147.1(4) No constraint UB - matrix: -0.000118 0.076995 -0.035239 ( 0.000081 0.000065 0.000082 ) -0.057526 -0.025968 -0.056403 ( 0.000095 0.000077 0.000096 ) -0.061868 0.024004 0.052585 ( 0.000107 0.000086 0.000108 ) M - matrix: 0.007137 -0.000000 -0.000005 ( 0.000017 0.000010 0.000012 ) -0.000000 0.007179 0.000014 ( 0.000010 0.000012 0.000010 ) -0.000005 0.000014 0.007188 ( 0.000012 0.000010 0.000017 ) Constraint UB - matrix: -0.000118 0.076995 -0.035239 ( 0.000081 0.000065 0.000082 ) -0.057526 -0.025968 -0.056403 ( 0.000095 0.000077 0.000096 ) -0.061868 0.024004 0.052585 ( 0.000107 0.000086 0.000108 ) M - matrix: 0.007162 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007162 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007162 ( 0.000000 0.000000 0.000005 ) UB fit with 71 obs out of 96 (total:96,skipped:0) (73.96%) unit cell: 8.396(10) 8.372(7) 8.366(9) 90.11(8) 89.96(9) 90.00(8) V = 588(1) unit cell: 8.378(3) 8.378(3) 8.378(3) 90.0 90.0 90.0 V = 588.0(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 42 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 12:48:27 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:48:27 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:48:27 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.000118 0.076995 -0.035239 ( 0.000081 0.000065 0.000082 ) -0.057526 -0.025968 -0.056403 ( 0.000095 0.000077 0.000096 ) -0.061868 0.024004 0.052585 ( 0.000107 0.000086 0.000108 ) M - matrix: 0.007137 -0.000000 -0.000005 ( 0.000017 0.000010 0.000012 ) -0.000000 0.007179 0.000014 ( 0.000010 0.000012 0.000010 ) -0.000005 0.000014 0.007188 ( 0.000012 0.000010 0.000017 ) unit cell: 8.396(10) 8.372(7) 8.366(9) 90.11(8) 89.96(9) 90.00(8) V = 588(1) unit cell: 8.378(3) 8.378(3) 8.378(3) 90.0 90.0 90.0 V = 588.0(3) Lattice type P used 1 of 3 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.449 0.988 - obtained from 1 reflection(s) AUTO INFO: 3 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 1.360 1.360 9.7 100.0 1 9.666 7.2 1 0.800 0.800 0.8 0.0 0 0.000 1185.8 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 3 1.360 0.637 4.0 33.3 1 9.666 43.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.360 1.360 9.7 100.0 1 9.666 7.2 2 1.360 0.800 5.2 50.0 1 9.666 24.9 3 1.360 0.637 4.0 33.3 1 9.666 43.0 All: 3 1.360 0.637 4.0 33.3 1 9.666 43.0 To 0.9 Ang: 1 1.360 1.360 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.360 1.360 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 3 1.360 0.637 4.0 33.3 1 9.666 43.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 3 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Tue Mar 27 12:48:28 2018) ******************************************************************************************************* -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, 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): 43.00 e1: 1.02, e2: 4.45, e3: 0.99, 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 -0.000118 0.076937 -0.035337 -0.057651 -0.025952 -0.056310 -0.062003 0.023983 0.052425 UM S -1.1832122E-004 7.6936703E-002 -3.5336520E-002 -5.7650676E-002 -2.5951622E-002 -5.6310325E-002 -6.2002625E-002 2.3983264E-002 5.2425352E-002 "strategy, constraint" direct lattice (a, b, c) = (8.378, 8.378, 8.378), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 139/140, possible completeness: 99.29% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 43.00 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 43.00 1 runs, 53.00 deg TIME PREDICTION INFO: suggested exposure time: 49.65, diffraction limit: 0.64 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Tue Mar 27 12:48:34 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= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 143 peaks in the peak location table 143 peak locations are merged to 102 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 102 unindexed peaks to the CrysAlis peak table (102 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Tue Mar 27 12:48:34 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 1522169314! 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 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 2 68(sub) 68(all), aP(31, 0) 10.26 11.85 17.77 89.99 84.54 73.13 pr: 2058.10, r: 2058.10 UM TTTSOLUTION 3: 3 66(sub) 67(all), hP(12, 9) 5.91 5.91 14.52 90.21 89.79 119.86 pr: 439.72, r: 439.72 UM TTTSOLUTION 4: 4 65(sub) 67(all), aP(44, 0) 10.28 13.23 17.78 98.58 95.55 97.38 pr: 2353.66, r: 2353.66 UM TTTSOLUTION 5: 5 65(sub) 67(all), aP(44, 0) 10.23 15.69 18.72 96.89 100.44 90.12 pr: 2932.98, r: 2932.98 UM TTTSOLUTION 6: 6 68(sub) 64(all), oC(23, 4) 11.85 16.75 5.93 89.99 90.08 89.98 pr: 588.39, r: 1176.79 UM TTTSOLUTION 7: 7 67(sub) 60(all), oI(42, 4) 5.92 10.27 29.03 90.06 90.02 89.97 pr: 882.17, r: 1764.34 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTTSOLUTION 1: 8 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 9 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 3: 10 68(sub) 68(all), aP(31, 0) 10.26 11.85 17.77 89.99 84.54 73.13 pr: 2058.10, r: 2058.10 UM TTTSOLUTION 4: 11 66(sub) 67(all), hP(12, 9) 5.91 5.91 14.52 90.21 89.79 119.86 pr: 439.72, r: 439.72 UM TTTSOLUTION 5: 12 68(sub) 67(all), aP(31, 0) 10.25 10.26 13.25 75.04 82.56 80.55 pr: 1322.99, r: 1322.99 UM TTTSOLUTION 6: 13 65(sub) 67(all), aP(44, 0) 10.28 13.23 17.78 98.58 95.55 97.38 pr: 2353.66, r: 2353.66 UM TTTSOLUTION 7: 14 65(sub) 67(all), aP(44, 0) 10.23 15.69 18.72 96.89 100.44 90.12 pr: 2932.98, r: 2932.98 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTTSOLUTION 1: 15 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 16 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 3: 17 66(sub) 67(all), hP(12, 9) 5.91 5.91 14.52 90.21 89.79 119.86 pr: 439.72, r: 439.72 UM TTTSOLUTION 4: 18 65(sub) 67(all), aP(44, 0) 10.28 13.23 17.78 98.58 95.55 97.38 pr: 2353.66, r: 2353.66 UM TTTSOLUTION 5: 19 65(sub) 67(all), aP(44, 0) 10.23 15.69 18.72 96.89 100.44 90.12 pr: 2932.98, r: 2932.98 UM TTTSOLUTION 6: 20 71(sub) 61(all), hR( 4, 8) 15.66 15.68 14.51 89.94 90.04 119.90 pr: 1029.98, r: 3089.93 UM TTTSOLUTION 7: 21 68(sub) 57(all), mC(37, 2) 38.87 5.92 10.27 89.98 95.10 89.94 pr: 1177.10, r: 2354.19 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTTSOLUTION 1: 22 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 23 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 3: 24 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 UM TTTSOLUTION 4: 25 68(sub) 68(all), aP(31, 0) 10.26 11.85 17.77 89.99 84.54 73.13 pr: 2058.10, r: 2058.10 UM TTTSOLUTION 5: 26 66(sub) 67(all), hP(12, 9) 5.91 5.91 14.52 90.21 89.79 119.86 pr: 439.72, r: 439.72 UM TTTSOLUTION 6: 27 65(sub) 67(all), aP(44, 0) 10.28 13.23 17.78 98.58 95.55 97.38 pr: 2353.66, r: 2353.66 UM TTTSOLUTION 7: 28 65(sub) 67(all), aP(44, 0) 10.23 15.69 18.72 96.89 100.44 90.12 pr: 2932.98, r: 2932.98 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 29 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 30 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 3: 31 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 UM TTTSOLUTION 4: 32 68(sub) 68(all), aP(31, 0) 10.26 11.85 17.77 89.99 84.54 73.13 pr: 2058.10, r: 2058.10 UM TTTSOLUTION 5: 33 66(sub) 67(all), hP(12, 9) 5.91 5.91 14.52 90.21 89.79 119.86 pr: 439.72, r: 439.72 UM TTTSOLUTION 6: 34 65(sub) 67(all), aP(44, 0) 10.28 13.23 17.78 98.58 95.55 97.38 pr: 2353.66, r: 2353.66 UM TTTSOLUTION 7: 35 65(sub) 67(all), aP(44, 0) 10.23 15.69 18.72 96.89 100.44 90.12 pr: 2932.98, r: 2932.98 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTTSOLUTION 1: 36 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 37 71(sub) 74(all), cP( 3,10) 8.37 8.37 8.39 89.98 89.97 89.95 pr: 588.03, r: 588.03 UM TTTSOLUTION 3: 38 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 4: 39 71(sub) 72(all), oP(32, 3) 5.92 10.27 14.51 89.93 90.00 89.95 pr: 882.91, r: 882.91 UM TTTSOLUTION 5: 40 70(sub) 71(all), aP(31, 0) 10.26 11.85 13.24 77.05 75.06 73.09 pr: 1469.28, r: 1469.28 UM TTTSOLUTION 6: 41 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 UM TTTSOLUTION 7: 42 68(sub) 68(all), aP(31, 0) 10.26 11.85 17.77 89.99 84.54 73.13 pr: 2058.10, r: 2058.10 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 43 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 44 71(sub) 74(all), cP( 3,10) 8.37 8.37 8.39 89.98 89.97 89.95 pr: 588.03, r: 588.03 UM TTTSOLUTION 3: 45 71(sub) 74(all), aP(44, 0) 10.26 10.27 11.85 106.88 90.01 99.65 pr: 1176.22, r: 1176.22 UM TTTSOLUTION 4: 46 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 5: 47 71(sub) 72(all), oP(32, 3) 5.92 10.27 14.51 89.93 90.00 89.95 pr: 882.91, r: 882.91 UM TTTSOLUTION 6: 48 70(sub) 71(all), aP(31, 0) 10.26 11.85 13.24 77.05 75.06 73.09 pr: 1469.28, r: 1469.28 UM TTTSOLUTION 7: 49 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTTSOLUTION 1: 50 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 51 71(sub) 74(all), cP( 3,10) 8.37 8.37 8.39 89.98 89.97 89.95 pr: 588.03, r: 588.03 UM TTTSOLUTION 3: 52 71(sub) 74(all), aP(44, 0) 10.26 10.27 11.85 106.88 90.01 99.65 pr: 1176.22, r: 1176.22 UM TTTSOLUTION 4: 53 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 5: 54 71(sub) 72(all), oP(32, 3) 5.92 10.27 14.51 89.93 90.00 89.95 pr: 882.91, r: 882.91 UM TTTSOLUTION 6: 55 70(sub) 71(all), aP(31, 0) 10.26 11.85 13.24 77.05 75.06 73.09 pr: 1469.28, r: 1469.28 UM TTTSOLUTION 7: 56 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 57 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 58 71(sub) 74(all), cP( 3,10) 8.37 8.37 8.39 89.98 89.97 89.95 pr: 588.03, r: 588.03 UM TTTSOLUTION 3: 59 71(sub) 74(all), aP(44, 0) 10.26 10.27 11.85 106.88 90.01 99.65 pr: 1176.22, r: 1176.22 UM TTTSOLUTION 4: 60 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 5: 61 71(sub) 72(all), oP(32, 3) 5.92 10.27 14.51 89.93 90.00 89.95 pr: 882.91, r: 882.91 UM TTTSOLUTION 6: 62 70(sub) 71(all), aP(31, 0) 10.26 11.85 13.24 77.05 75.06 73.09 pr: 1469.28, r: 1469.28 UM TTTSOLUTION 7: 63 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 UM TTTSOLUTION 1: 64 70(sub) 74(all), cF( 1,12) 8.36 8.39 8.38 90.10 89.95 90.00 pr: 147.07, r: 588.29 UM TTTSOLUTION 2: 65 71(sub) 74(all), cP( 3,10) 8.37 8.37 8.39 89.98 89.97 89.95 pr: 588.03, r: 588.03 UM TTTSOLUTION 3: 66 71(sub) 74(all), aP(44, 0) 10.26 10.27 11.85 106.88 90.01 99.65 pr: 1176.22, r: 1176.22 UM TTTSOLUTION 4: 67 74(sub) 72(all), tI(18, 7) 13.26 13.24 8.37 89.94 90.01 90.08 pr: 734.93, r: 1469.87 UM TTTSOLUTION 5: 68 71(sub) 72(all), oP(32, 3) 5.92 10.27 14.51 89.93 90.00 89.95 pr: 882.91, r: 882.91 UM TTTSOLUTION 6: 69 70(sub) 71(all), aP(31, 0) 10.26 11.85 13.24 77.05 75.06 73.09 pr: 1469.28, r: 1469.28 UM TTTSOLUTION 7: 70 70(sub) 70(all), aP(31, 0) 10.26 10.27 17.76 84.52 73.25 80.45 pr: 1764.97, r: 1764.97 Peak table: 102(sub) 102(all) Best cell: 70 indexed, Niggli cF( 1,12): 8.36 8.39 8.38 90.10 89.95 90.00 prim: 147.07, red: 588.29 Make subset: 0.00002 Make T-vectors: 0.16930 Make unit cell: 1.44446 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 75 obs out of 102 (total:102,skipped:0) (73.53%) UB - matrix: -0.041634 0.000222 0.112249 ( 0.000097 0.000162 0.000101 ) 0.139848 0.115387 0.088103 ( 0.000160 0.000268 0.000168 ) -0.014773 0.123659 0.033145 ( 0.000138 0.000231 0.000144 ) M - matrix: 0.021509 0.014301 0.007158 ( 0.000046 0.000046 0.000030 ) 0.014301 0.028606 0.014290 ( 0.000046 0.000084 0.000041 ) 0.007158 0.014290 0.021461 ( 0.000030 0.000041 0.000039 ) unit cell: 5.919(9) 5.924(11) 5.927(6) 119.95(15) 90.06(10) 119.94(19) V = 147.1(4) UB fit with 75 obs out of 102 (total:102,skipped:0) (73.53%) UB - matrix: -0.041638 0.000245 0.112250 ( 0.000096 0.000161 0.000101 ) 0.139826 0.115369 0.088088 ( 0.000162 0.000271 0.000169 ) -0.014751 0.123677 0.033170 ( 0.000137 0.000230 0.000144 ) M - matrix: 0.021503 0.014297 0.007154 ( 0.000046 0.000046 0.000030 ) 0.014297 0.028606 0.014292 ( 0.000046 0.000085 0.000041 ) 0.007154 0.014292 0.021460 ( 0.000030 0.000041 0.000039 ) unit cell: 5.920(9) 5.924(11) 5.928(6) 119.97(15) 90.04(10) 119.94(19) V = 147.2(4) UB fit with 75 obs out of 102 (total:102,skipped:0) (73.53%) UB - matrix: -0.041639 0.000249 0.112250 ( 0.000096 0.000161 0.000101 ) 0.139821 0.115367 0.088085 ( 0.000162 0.000272 0.000170 ) -0.014747 0.123678 0.033174 ( 0.000137 0.000230 0.000144 ) M - matrix: 0.021501 0.014296 0.007153 ( 0.000046 0.000046 0.000030 ) 0.014296 0.028606 0.014293 ( 0.000046 0.000085 0.000041 ) 0.007153 0.014293 0.021459 ( 0.000030 0.000041 0.000039 ) unit cell: 5.920(9) 5.925(11) 5.928(6) 119.97(15) 90.04(10) 119.94(19) V = 147.2(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 75 obs out of 102 (total:102,skipped:0) (73.53%) UB - matrix: -0.041634 0.000222 0.112249 ( 0.000097 0.000162 0.000101 ) 0.139848 0.115387 0.088103 ( 0.000160 0.000268 0.000168 ) -0.014773 0.123659 0.033145 ( 0.000138 0.000231 0.000144 ) M - matrix: 0.021509 0.014301 0.007158 ( 0.000046 0.000046 0.000030 ) 0.014301 0.028606 0.014290 ( 0.000046 0.000084 0.000041 ) 0.007158 0.014290 0.021461 ( 0.000030 0.000041 0.000039 ) unit cell: 5.919(9) 5.924(11) 5.927(6) 119.95(15) 90.06(10) 119.94(19) V = 147.1(4) No constraint UB - matrix: -0.035215 0.000140 -0.076998 ( 0.000081 0.000078 0.000067 ) -0.056341 0.057576 0.025972 ( 0.000096 0.000093 0.000079 ) 0.052558 0.061789 -0.023963 ( 0.000115 0.000111 0.000095 ) M - matrix: 0.007177 -0.000001 -0.000011 ( 0.000017 0.000012 0.000010 ) -0.000001 0.007133 0.000004 ( 0.000012 0.000017 0.000010 ) -0.000011 0.000004 0.007178 ( 0.000010 0.000010 0.000012 ) Constraint UB - matrix: -0.035215 0.000140 -0.076998 ( 0.000081 0.000078 0.000067 ) -0.056341 0.057576 0.025972 ( 0.000096 0.000093 0.000079 ) 0.052558 0.061789 -0.023963 ( 0.000115 0.000111 0.000095 ) M - matrix: 0.007161 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007161 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007161 ( 0.000000 0.000000 0.000005 ) UB fit with 75 obs out of 102 (total:102,skipped:0) (73.53%) unit cell: 8.373(10) 8.398(10) 8.372(7) 90.03(8) 89.91(8) 89.99(10) V = 589(1) unit cell: 8.381(3) 8.381(3) 8.381(3) 90.0 90.0 90.0 V = 588.7(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 45 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 12:48:36 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Tue Mar 27 12:48:36 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Tue Mar 27 12:48:36 2018 Experiment file name: D:\Data\xs1714a\pre_xs1714a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.035215 0.000140 -0.076998 ( 0.000081 0.000078 0.000067 ) -0.056341 0.057576 0.025972 ( 0.000096 0.000093 0.000079 ) 0.052558 0.061789 -0.023963 ( 0.000115 0.000111 0.000095 ) M - matrix: 0.007177 -0.000001 -0.000011 ( 0.000017 0.000012 0.000010 ) -0.000001 0.007133 0.000004 ( 0.000012 0.000017 0.000010 ) -0.000011 0.000004 0.007178 ( 0.000010 0.000010 0.000012 ) unit cell: 8.373(10) 8.398(10) 8.372(7) 90.03(8) 89.91(8) 89.99(10) V = 589(1) unit cell: 8.381(3) 8.381(3) 8.381(3) 90.0 90.0 90.0 V = 588.7(3) Lattice type P used 1 of 3 peaks identified as strong 3D profiles Average 3D mosaicity: 1.024 4.449 0.988 - obtained from 1 reflection(s) AUTO INFO: 3 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 1.360 1.360 9.7 100.0 1 9.666 7.2 1 0.800 0.800 0.8 0.0 0 0.000 1185.8 1 0.637 0.637 1.5 0.0 0 0.000 316.6 All: 3 1.360 0.637 4.0 33.3 1 9.666 43.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.360 1.360 9.7 100.0 1 9.666 7.2 2 1.360 0.800 5.2 50.0 1 9.666 24.9 3 1.360 0.637 4.0 33.3 1 9.666 43.0 All: 3 1.360 0.637 4.0 33.3 1 9.666 43.0 To 0.9 Ang: 1 1.360 1.360 9.7 100.0 1 9.666 7.2 To 1.0 Ang: 1 1.360 1.360 9.7 100.0 1 9.666 7.2 User settings: From 1000.000 to 0.600 Ang: 3 1.360 0.637 4.0 33.3 1 9.666 43.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 3 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! 143 peak locations are merged to 102 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 102 unindexed peaks to the CrysAlis peak table (102 with profile info) No constraint UB - matrix: -0.035219 0.000149 -0.077011 ( 0.000081 0.000078 0.000067 ) -0.056369 0.057561 0.025964 ( 0.000093 0.000090 0.000077 ) 0.052521 0.061788 -0.023992 ( 0.000111 0.000107 0.000091 ) M - matrix: 0.007176 -0.000005 -0.000011 ( 0.000017 0.000012 0.000010 ) -0.000005 0.007131 0.000001 ( 0.000012 0.000017 0.000010 ) -0.000011 0.000001 0.007180 ( 0.000010 0.000010 0.000012 ) Constraint UB - matrix: -0.035219 0.000149 -0.077011 ( 0.000081 0.000078 0.000067 ) -0.056369 0.057561 0.025964 ( 0.000093 0.000090 0.000077 ) 0.052521 0.061788 -0.023992 ( 0.000111 0.000107 0.000091 ) M - matrix: 0.007162 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007162 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007162 ( 0.000000 0.000000 0.000005 ) UB fit with 74 obs out of 102 (total:102,skipped:0) (72.55%) unit cell: 8.373(9) 8.399(10) 8.371(7) 90.01(8) 89.91(8) 89.96(9) V = 589(1) unit cell: 8.381(3) 8.381(3) 8.381(3) 90.0 90.0 90.0 V = 588.7(3) ******************************************************************************************************* Auto analyse stage: OVERLAP COMPUTATION (Tue Mar 27 12:48:36 2018) ******************************************************************************************************* OVERLAPS COMPUTING: scanwidth 2.00, dd: 53.0, e1: 1.02, e2: 4.45, e3: 0.99 RUN: 1 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=-30.787, ka=69.867,ph=0.000 HKL LABEL INFO: 26800/262144 (=10.2%) of labels were evaluated HKL LABEL INFO: 72 generated reflections, 443 generated labels RUN: 2 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=-30.787, ka=69.867,ph=90.000 HKL LABEL INFO: 26815/262144 (=10.2%) of labels were evaluated HKL LABEL INFO: 68 generated reflections, 452 generated labels RUN: 3 REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER) Omega scan: (28.000 - 30.000) at th=30.647, ka=-70.132,ph=90.000 HKL LABEL INFO: 26499/262144 (=10.1%) of labels were evaluated HKL LABEL INFO: 73 generated reflections, 441 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: 0.600, 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: 1.03, e2: 4.45, e3: 0.99, 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 -0.035185 0.000126 -0.076971 -0.056315 0.057650 0.025837 0.052470 0.061959 -0.023884 UM S -3.5184886E-002 1.2602983E-004 -7.6971027E-002 -5.6315211E-002 5.7650423E-002 2.5837123E-002 5.2470487E-002 6.1959212E-002 -2.3883784E-002 "strategy, constraint" direct lattice (a, b, c) = (8.381, 8.381, 8.381), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 32.67:(23,23) (128,23) (256,23) (384,23) (486,26) (486,256) (486,486) (384,489) (256,489) (128,489) (25,489) (18,256) for theta -32.51:(26,26) (128,23) (256,23) (384,23) (489,23) (494,256) (489,489) (384,489) (256,489) (128,489) (28,486) (26,256) 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 143/144, possible completeness: 99.31% # 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 32.67 178.00 30.00 35.00 121.00 86.00 --- 10.00 1 runs, 86.00 deg IMPROVED DECISION TREE: (runs after optimization shrink) run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- 10.00 1 runs, 53.00 deg -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.600, 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: -0.035185 0.000126 -0.076971 -0.056315 0.057650 0.025837 0.052470 0.061959 -0.023884 direct lattice (a, b, c) = (8.381, 8.381, 8.381), (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 32.67 178.00 30.00 61.00 114.00 53.00 --- Runs after optimization: run stype omega theta kappa phi sstart send range axis 1 O 0.00 32.67 178.00 30.00 61.00 114.00 53.00 --- Total range before optimization: 53.00 deg, now: 53.00 deg. TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 48.88, I/sigma target: 15.00, merged I/sigma: 22.01 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.600, 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: -0.035185 0.000126 -0.076971 -0.056315 0.057650 0.025837 0.052470 0.061959 -0.023884 direct lattice (a, b, c) = (8.381, 8.381, 8.381), (alpha, beta, gamma) = (90.000, 90.000, 90.000) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) hklmax 13 13 13 completeness table (Laue group: Fm-3, Friedel couples are equivalent) range data theory redun '%' total 8.40 - 1.48 13 14 1.92 92.86 25 1.42 - 1.12 14 14 2.64 100.00 37 1.12 - 0.97 14 14 2.50 100.00 35 0.96 - 0.84 14 14 2.57 100.00 36 0.84 - 0.78 14 14 1.86 100.00 26 0.78 - 0.73 14 14 2.36 100.00 33 0.73 - 0.69 14 14 1.57 100.00 22 0.69 - 0.66 14 14 1.71 100.00 24 0.65 - 0.63 14 14 1.86 100.00 26 0.63 - 0.60 18 18 1.44 100.00 26 --------------------------------------------------------------- 8.40 - 0.60 143 144 2.03 99.31 290 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 8.40 - 1.33 40 283 1.00 14.13 40 1.28 - 1.02 39 283 1.00 13.78 39 1.02 - 0.91 35 283 1.00 12.37 35 0.91 - 0.82 32 283 1.00 11.31 32 0.82 - 0.76 29 283 1.00 10.25 29 0.76 - 0.71 28 283 1.00 9.89 28 0.71 - 0.68 22 283 1.00 7.77 22 0.68 - 0.65 25 283 1.00 8.83 25 0.65 - 0.63 22 283 1.00 7.77 22 0.63 - 0.60 18 290 1.00 6.21 18 --------------------------------------------------------------- 8.40 - 0.60 290 2837 1.00 10.22 290 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 32.67, abs maximum theta: 32.67, max resolution: 0.565 DELETE INFO: Deleting strattmp files... (D:\Data\xs1714a\pre_xs1714a*.strattmp) Strategy thread finished