Process information (Wed Mar 28 12:07:24 2018) ID: 2932; threads 45; handles 896; mem 519032.00 (1279764.00)kB; time: 1w 5d 21h 12m 54s MEMORY INFO: Memory PF:32.0, Ph:181.0, V:1249.0; MEMORY INFO: Process info - Handles: 897, Memory: PF:506.9,peak PF: 708.5, WS: 267.3, peak WS: 556.7 MEMORY INFO: RED G:2.4,H:25.6 (#1100),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 Wed Mar 28 12:07:24 2018 AUTO INFO: Experiment: D:\Data\xs1715a\pre_xs1715a.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_xs1715a\pre_xs1715a.par ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:07:24 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 11 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 11 unindexed peaks to the CrysAlis peak table (11 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:07:24 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 1522253244! 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: 1 455(sub) 11(all), hR( 9, 8) 5.92 5.89 14.95 89.75 90.45 120.24 pr: 150.25, r: 450.75 UM TTTSOLUTION 2: 2 322(sub) 10(all), mC(17, 2) 10.18 5.91 10.10 89.86 118.80 89.78 pr: 266.44, r: 532.88 UM TTTSOLUTION 3: 3 342(sub) 7(all), tP(11, 6) 5.89 6.01 40.53 90.62 90.30 90.07 pr: 1435.16, r: 1435.16 UM TTTSOLUTION 4: 4 325(sub) 7(all), mC(14, 2) 6.03 10.22 14.74 90.13 98.51 89.10 pr: 448.93, r: 897.85 Peak table: 500(sub) 11(all) Best cell: 455 indexed, Niggli hR( 9, 8): 5.92 5.89 14.95 89.75 90.45 120.24 prim: 150.25, red: 450.75 UM TTTSOLUTION 1: 5 455(sub) 11(all), hR( 9, 8) 5.92 5.89 14.95 89.75 90.45 120.24 pr: 150.25, r: 450.75 UM TTTSOLUTION 2: 6 322(sub) 10(all), mC(17, 2) 10.18 5.91 10.10 89.86 118.80 89.78 pr: 266.44, r: 532.88 UM TTTSOLUTION 3: 7 364(sub) 7(all), hR( 9, 8) 5.93 5.89 29.95 89.50 90.77 120.19 pr: 301.34, r: 904.03 UM TTTSOLUTION 4: 8 342(sub) 7(all), tP(11, 6) 5.89 6.01 40.53 90.62 90.30 90.07 pr: 1435.16, r: 1435.16 UM TTTSOLUTION 5: 9 325(sub) 7(all), mC(14, 2) 6.03 10.22 14.74 90.13 98.51 89.10 pr: 448.93, r: 897.85 UM TTTSOLUTION 6: 10 334(sub) 7(all), mC(29, 2) 5.89 20.12 16.57 90.27 92.12 89.80 pr: 981.28, r: 1962.56 Peak table: 500(sub) 11(all) Best cell: 455 indexed, Niggli hR( 9, 8): 5.92 5.89 14.95 89.75 90.45 120.24 prim: 150.25, red: 450.75 UM TTTSOLUTION 1: 11 468(sub) 10(all), cF( 1,12) 8.33 8.39 8.42 90.94 89.91 90.69 pr: 147.01, r: 588.06 UM TTTSOLUTION 2: 12 364(sub) 7(all), hR( 9, 8) 5.93 5.89 29.95 89.50 90.77 120.19 pr: 301.34, r: 904.03 UM TTTSOLUTION 3: 13 342(sub) 7(all), tP(11, 6) 5.89 6.01 40.53 90.62 90.30 90.07 pr: 1435.16, r: 1435.16 UM TTTSOLUTION 4: 14 334(sub) 7(all), mC(29, 2) 5.89 20.12 16.57 90.27 92.12 89.80 pr: 981.28, r: 1962.56 Peak table: 500(sub) 11(all) Best cell: 468 indexed, Niggli cF( 1,12): 8.33 8.39 8.42 90.94 89.91 90.69 prim: 147.01, red: 588.06 UM TTTSOLUTION 1: 15 468(sub) 10(all), cF( 1,12) 8.33 8.39 8.42 90.94 89.91 90.69 pr: 147.01, r: 588.06 UM TTTSOLUTION 2: 16 364(sub) 7(all), hR( 9, 8) 5.93 5.89 29.95 89.50 90.77 120.19 pr: 301.34, r: 904.03 UM TTTSOLUTION 3: 17 342(sub) 7(all), tP(11, 6) 5.89 6.01 40.53 90.62 90.30 90.07 pr: 1435.16, r: 1435.16 UM TTTSOLUTION 4: 18 330(sub) 7(all), mC(14, 2) 6.03 10.22 14.78 90.40 98.81 89.04 pr: 450.29, r: 900.57 UM TTTSOLUTION 5: 19 334(sub) 7(all), mC(29, 2) 5.89 20.12 16.57 90.27 92.12 89.80 pr: 981.28, r: 1962.56 Peak table: 500(sub) 11(all) Best cell: 468 indexed, Niggli cF( 1,12): 8.33 8.39 8.42 90.94 89.91 90.69 prim: 147.01, red: 588.06 UM TTTSOLUTION 1: 20 468(sub) 10(all), cF( 1,12) 8.33 8.39 8.42 90.94 89.91 90.69 pr: 147.01, r: 588.06 UM TTTSOLUTION 2: 21 364(sub) 7(all), hR( 9, 8) 5.93 5.89 29.95 89.50 90.77 120.19 pr: 301.34, r: 904.03 UM TTTSOLUTION 3: 22 342(sub) 7(all), tP(11, 6) 5.89 6.01 40.53 90.62 90.30 90.07 pr: 1435.16, r: 1435.16 UM TTTSOLUTION 4: 23 330(sub) 7(all), mC(14, 2) 6.03 10.22 14.78 90.40 98.81 89.04 pr: 450.29, r: 900.57 UM TTTSOLUTION 5: 24 334(sub) 7(all), mC(29, 2) 5.89 20.12 16.57 90.27 92.12 89.80 pr: 981.28, r: 1962.56 Peak table: 500(sub) 11(all) Best cell: 468 indexed, Niggli cF( 1,12): 8.33 8.39 8.42 90.94 89.91 90.69 prim: 147.01, red: 588.06 UM TTTSOLUTION 1: 25 468(sub) 10(all), cF( 1,12) 8.33 8.39 8.42 90.94 89.91 90.69 pr: 147.01, r: 588.06 UM TTTSOLUTION 2: 26 344(sub) 9(all), oI(42, 4) 5.89 8.41 18.04 90.84 90.05 90.25 pr: 446.84, r: 893.69 UM TTTSOLUTION 3: 27 364(sub) 7(all), hR( 9, 8) 5.93 5.89 29.95 89.50 90.77 120.19 pr: 301.34, r: 904.03 UM TTTSOLUTION 4: 28 342(sub) 7(all), tP(11, 6) 5.89 6.01 40.53 90.62 90.30 90.07 pr: 1435.16, r: 1435.16 UM TTTSOLUTION 5: 29 334(sub) 7(all), mC(29, 2) 5.89 20.12 16.57 90.27 92.12 89.80 pr: 981.28, r: 1962.56 Peak table: 500(sub) 11(all) Best cell: 468 indexed, Niggli cF( 1,12): 8.33 8.39 8.42 90.94 89.91 90.69 prim: 147.01, red: 588.06 Make subset: 0.00025 Make T-vectors: 0.97080 Make unit cell: 0.86406 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 11 obs out of 11 (total:11,skipped:0) (100.00%) UB - matrix: -0.103684 -0.050385 0.033210 ( 0.000529 0.000853 0.001719 ) 0.087319 -0.064082 -0.101627 ( 0.000278 0.000449 0.000904 ) 0.055267 -0.121690 0.096227 ( 0.000661 0.001065 0.002146 ) M - matrix: 0.021429 -0.007097 -0.006999 ( 0.000140 0.000143 0.000239 ) -0.007097 0.021454 -0.006871 ( 0.000143 0.000279 0.000304 ) -0.006999 -0.006871 0.020690 ( 0.000239 0.000304 0.000466 ) unit cell: 5.90(5) 5.89(5) 6.00(5) 60.7(9) 60.4(9) 60.5(9) V = 149(2) UB fit with 11 obs out of 11 (total:11,skipped:0) (100.00%) UB - matrix: -0.103684 -0.050385 0.033210 ( 0.000529 0.000853 0.001719 ) 0.087319 -0.064082 -0.101627 ( 0.000278 0.000449 0.000904 ) 0.055267 -0.121690 0.096227 ( 0.000661 0.001065 0.002146 ) M - matrix: 0.021429 -0.007097 -0.006999 ( 0.000140 0.000143 0.000239 ) -0.007097 0.021454 -0.006871 ( 0.000143 0.000279 0.000304 ) -0.006999 -0.006871 0.020690 ( 0.000239 0.000304 0.000466 ) unit cell: 5.90(5) 5.89(5) 6.00(5) 60.7(9) 60.4(9) 60.5(9) V = 149(2) UB fit with 11 obs out of 11 (total:11,skipped:0) (100.00%) UB - matrix: -0.103684 -0.050385 0.033210 ( 0.000529 0.000853 0.001719 ) 0.087319 -0.064082 -0.101627 ( 0.000278 0.000449 0.000904 ) 0.055267 -0.121690 0.096227 ( 0.000661 0.001065 0.002146 ) M - matrix: 0.021429 -0.007097 -0.006999 ( 0.000140 0.000143 0.000239 ) -0.007097 0.021454 -0.006871 ( 0.000143 0.000279 0.000304 ) -0.006999 -0.006871 0.020690 ( 0.000239 0.000304 0.000466 ) unit cell: 5.90(5) 5.89(5) 6.00(5) 60.7(9) 60.4(9) 60.5(9) V = 149(2) Primitive unit cell refinement UB fit with 11 obs out of 11 (total:11,skipped:0) (100.00%) UB - matrix: -0.103684 -0.050385 0.033210 ( 0.000529 0.000853 0.001719 ) 0.087319 -0.064082 -0.101627 ( 0.000278 0.000449 0.000904 ) 0.055267 -0.121690 0.096227 ( 0.000661 0.001065 0.002146 ) M - matrix: 0.021429 -0.007097 -0.006999 ( 0.000140 0.000143 0.000239 ) -0.007097 0.021454 -0.006871 ( 0.000143 0.000279 0.000304 ) -0.006999 -0.006871 0.020690 ( 0.000239 0.000304 0.000466 ) unit cell: 5.90(5) 5.89(5) 6.00(5) 60.7(9) 60.4(9) 60.5(9) V = 149(2) No constraint UB - matrix: -0.092614 0.039315 -0.011070 ( 0.000477 0.000472 0.000573 ) 0.053443 0.097957 0.033876 ( 0.000251 0.000249 0.000301 ) 0.087342 0.089614 -0.032076 ( 0.000596 0.000590 0.000715 ) M - matrix: 0.019062 0.009421 0.000034 ( 0.000139 0.000093 0.000086 ) 0.009421 0.019172 0.000009 ( 0.000093 0.000122 0.000077 ) 0.000034 0.000009 0.002299 ( 0.000086 0.000077 0.000052 ) Constraint UB - matrix: -0.092614 0.039315 -0.011070 ( 0.000477 0.000472 0.000573 ) 0.053443 0.097957 0.033876 ( 0.000251 0.000249 0.000301 ) 0.087342 0.089614 -0.032076 ( 0.000596 0.000590 0.000715 ) M - matrix: 0.019344 0.009672 0.000000 ( 0.000032 0.000016 0.000000 ) 0.009672 0.019344 0.000000 ( 0.000016 0.000032 0.000000 ) 0.000000 0.000000 0.002174 ( 0.000000 0.000000 0.000121 ) UB fit with 11 obs out of 11 (total:11,skipped:0) (100.00%) unit cell: 5.90(4) 5.89(4) 14.79(12) 89.9(6) 90.3(6) 119.5(7) V = 447(6) unit cell: 5.848(7) 5.848(7) 15.1(4) 90.0 90.0 120.0 V = 447(12) 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\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:07:26 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:07:26 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 0.50 I/sigma threshold: 7.00 UB - matrix: -0.092614 0.039315 -0.011070 ( 0.000477 0.000472 0.000573 ) 0.053443 0.097957 0.033876 ( 0.000251 0.000249 0.000301 ) 0.087342 0.089614 -0.032076 ( 0.000596 0.000590 0.000715 ) M - matrix: 0.019062 0.009421 0.000034 ( 0.000139 0.000093 0.000086 ) 0.009421 0.019172 0.000009 ( 0.000093 0.000122 0.000077 ) 0.000034 0.000009 0.002299 ( 0.000086 0.000077 0.000052 ) unit cell: 5.90(4) 5.89(4) 14.79(12) 89.9(6) 90.3(6) 119.5(7) V = 447(6) unit cell: 5.848(7) 5.848(7) 15.1(4) 90.0 90.0 120.0 V = 447(12) Lattice type P used 1 of 6 peaks identified as strong 3D profiles Average 3D mosaicity: 0.968 1.340 0.648 - obtained from 1 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 1.357 1.357 0.7 0.0 0 0.000 1236.6 1 0.959 0.959 11.5 100.0 1 11.528 5.1 1 0.954 0.954 0.9 0.0 0 0.000 899.2 1 0.899 0.899 0.7 0.0 0 0.000 1526.3 1 0.706 0.706 0.7 0.0 0 0.000 1246.8 1 0.639 0.639 0.6 0.0 0 0.000 2213.0 All: 6 1.357 0.639 2.5 16.7 1 11.528 106.8 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.357 1.357 0.7 0.0 0 0.000 1236.6 2 1.357 0.959 6.1 50.0 1 11.528 17.9 3 1.357 0.954 4.4 33.3 1 11.528 35.2 4 1.357 0.899 3.4 25.0 1 11.528 56.7 5 1.357 0.706 2.9 20.0 1 11.528 79.9 6 1.357 0.639 2.5 16.7 1 11.528 106.8 All: 6 1.357 0.639 2.5 16.7 1 11.528 106.8 To 0.9 Ang: 3 1.357 0.954 4.4 33.3 1 11.528 35.2 To 1.0 Ang: 1 1.357 1.357 0.7 0.0 0 0.000 1236.6 User settings: From 1000.000 to 0.600 Ang: 6 1.357 0.639 2.5 16.7 1 11.528 106.8 //-------------------------------------------------------------------// //---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 (Wed Mar 28 12:07:26 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): 106.80 e1: 0.97, e2: 1.34, e3: 0.65, 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 -0.092893 0.038251 -0.010874 0.053605 0.098018 0.033874 0.087605 0.090037 -0.032257 UM S -9.2893186E-002 3.8251151E-002 -1.0873688E-002 5.3604601E-002 9.8018015E-002 3.3873808E-002 8.7605381E-002 9.0036760E-002 -3.2256962E-002 "strategy, constraint" direct lattice (a, b, c) = (5.914, 5.914, 14.770), (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: 56 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 332 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 1453/1454, possible completeness: 99.93% # seeds in decision tree: 332 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 30.79 -19.00 -60.00 -49.00 72.00 121.00 --- 106.80 2 O 0.00 30.79 57.00 -90.00 3.00 103.00 100.00 --- 106.80 2 runs, 221.00 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 57.00 -90.00 21.00 83.00 62.00 --- 106.80 2 O 0.00 30.79 -19.00 -60.00 -8.00 63.00 71.00 --- 106.80 2 runs, 133.00 deg TIME PREDICTION INFO: suggested exposure time: 77.43, diffraction limit: 0.64 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:07:30 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -30.79 ka= 69.87 ph= 0.00 AUTO INFO: 34 peaks in the peak location table 34 peak locations are merged to 14 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 14 unindexed peaks to the CrysAlis peak table (14 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:07:30 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522253250! 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: 1 413(sub) 13(all), cF( 1,12) 8.34 8.42 8.38 90.56 89.66 90.42 pr: 147.05, r: 588.22 UM TTTSOLUTION 2: 2 347(sub) 13(all), hP(12, 9) 5.89 5.98 14.48 90.46 90.10 119.27 pr: 444.94, r: 444.94 UM TTTSOLUTION 3: 3 302(sub) 13(all), oC(40, 4) 12.06 23.67 8.33 89.41 90.58 90.65 pr: 1188.68, r: 2377.36 UM TTTSOLUTION 4: 4 304(sub) 13(all), oP(32, 3) 6.04 8.34 11.81 89.68 89.61 89.16 pr: 594.63, r: 594.63 UM TTTSOLUTION 5: 5 310(sub) 12(all), oF(26, 5) 8.32 18.69 18.91 89.59 90.29 90.69 pr: 735.14, r: 2940.54 UM TTTSOLUTION 6: 6 366(sub) 11(all), hR( 9, 8) 5.90 5.97 28.86 90.11 90.13 119.81 pr: 293.76, r: 881.28 UM TTTSOLUTION 7: 7 322(sub) 11(all), oC(40, 4) 8.35 25.39 8.32 89.43 89.52 90.31 pr: 882.48, r: 1764.96 Peak table: 500(sub) 14(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.34 8.42 8.38 90.56 89.66 90.42 prim: 147.05, red: 588.22 UM TTTSOLUTION 1: 8 413(sub) 13(all), cF( 1,12) 8.34 8.42 8.38 90.56 89.66 90.42 pr: 147.05, r: 588.22 UM TTTSOLUTION 2: 9 347(sub) 13(all), hP(12, 9) 5.89 5.98 14.48 90.46 90.10 119.27 pr: 444.94, r: 444.94 UM TTTSOLUTION 3: 10 302(sub) 13(all), oC(40, 4) 12.06 23.67 8.33 89.41 90.58 90.65 pr: 1188.68, r: 2377.36 UM TTTSOLUTION 4: 11 304(sub) 13(all), oP(32, 3) 6.04 8.34 11.81 89.68 89.61 89.16 pr: 594.63, r: 594.63 UM TTTSOLUTION 5: 12 310(sub) 12(all), oF(26, 5) 8.32 18.69 18.91 89.59 90.29 90.69 pr: 735.14, r: 2940.54 UM TTTSOLUTION 6: 13 366(sub) 11(all), hR( 9, 8) 5.90 5.97 28.86 90.11 90.13 119.81 pr: 293.76, r: 881.28 UM TTTSOLUTION 7: 14 322(sub) 11(all), oC(40, 4) 8.35 25.39 8.32 89.43 89.52 90.31 pr: 882.48, r: 1764.96 Peak table: 500(sub) 14(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.34 8.42 8.38 90.56 89.66 90.42 prim: 147.05, red: 588.22 UM TTTSOLUTION 1: 15 413(sub) 13(all), cF( 1,12) 8.34 8.42 8.38 90.56 89.66 90.42 pr: 147.05, r: 588.22 UM TTTSOLUTION 2: 16 347(sub) 13(all), hP(12, 9) 5.89 5.98 14.48 90.46 90.10 119.27 pr: 444.94, r: 444.94 UM TTTSOLUTION 3: 17 302(sub) 13(all), oC(40, 4) 12.06 23.67 8.33 89.41 90.58 90.65 pr: 1188.68, r: 2377.36 UM TTTSOLUTION 4: 18 313(sub) 13(all), mI(39, 2) 14.48 5.95 24.35 89.82 101.21 89.37 pr: 1028.61, r: 2057.22 UM TTTSOLUTION 5: 19 419(sub) 12(all), hR( 9, 8) 5.98 5.96 28.94 89.76 90.42 120.67 pr: 295.76, r: 887.28 UM TTTSOLUTION 6: 20 350(sub) 12(all), hR( 2, 8) 11.80 11.80 14.70 90.60 90.07 119.87 pr: 591.79, r: 1775.36 UM TTTSOLUTION 7: 21 310(sub) 12(all), oF(26, 5) 8.32 18.69 18.91 89.59 90.29 90.69 pr: 735.14, r: 2940.54 Peak table: 500(sub) 14(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.34 8.42 8.38 90.56 89.66 90.42 prim: 147.05, red: 588.22 UM TTTSOLUTION 1: 22 413(sub) 13(all), cF( 1,12) 8.34 8.42 8.38 90.56 89.66 90.42 pr: 147.05, r: 588.22 UM TTTSOLUTION 2: 23 347(sub) 13(all), hP(12, 9) 5.89 5.98 14.48 90.46 90.10 119.27 pr: 444.94, r: 444.94 UM TTTSOLUTION 3: 24 302(sub) 13(all), oC(40, 4) 12.06 23.67 8.33 89.41 90.58 90.65 pr: 1188.68, r: 2377.36 UM TTTSOLUTION 4: 25 315(sub) 13(all), oP(32, 3) 5.95 10.21 14.49 90.14 90.67 90.02 pr: 879.51, r: 879.51 UM TTTSOLUTION 5: 26 313(sub) 13(all), mI(39, 2) 14.48 5.95 24.35 89.82 101.21 89.37 pr: 1028.61, r: 2057.22 UM TTTSOLUTION 6: 27 295(sub) 13(all), aP(31, 0) 10.36 10.42 13.20 74.66 82.23 79.03 pr: 1343.76, r: 1343.76 UM TTTSOLUTION 7: 28 419(sub) 12(all), hR( 9, 8) 5.98 5.96 28.94 89.76 90.42 120.67 pr: 295.76, r: 887.28 Peak table: 500(sub) 14(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.34 8.42 8.38 90.56 89.66 90.42 prim: 147.05, red: 588.22 Make subset: 0.00028 Make T-vectors: 0.68418 Make unit cell: 0.58879 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 14 obs out of 14 (total:14,skipped:0) (100.00%) UB - matrix: 0.050364 -0.069555 0.034555 ( 0.000773 0.001314 0.001475 ) 0.064215 -0.014708 -0.102309 ( 0.000400 0.000679 0.000762 ) 0.121077 0.151118 0.095656 ( 0.000814 0.001383 0.001553 ) M - matrix: 0.021320 0.013849 0.006752 ( 0.000218 0.000229 0.000227 ) 0.013849 0.027891 0.013557 ( 0.000229 0.000457 0.000300 ) 0.006752 0.013557 0.020811 ( 0.000227 0.000300 0.000351 ) unit cell: 5.90(6) 5.91(7) 5.95(5) 119(1) 90.1(7) 120(1) V = 149(2) UB fit with 14 obs out of 14 (total:14,skipped:0) (100.00%) UB - matrix: 0.050364 -0.069555 0.034555 ( 0.000773 0.001314 0.001475 ) 0.064215 -0.014708 -0.102309 ( 0.000400 0.000679 0.000762 ) 0.121077 0.151118 0.095656 ( 0.000814 0.001383 0.001553 ) M - matrix: 0.021320 0.013849 0.006752 ( 0.000218 0.000229 0.000227 ) 0.013849 0.027891 0.013557 ( 0.000229 0.000457 0.000300 ) 0.006752 0.013557 0.020811 ( 0.000227 0.000300 0.000351 ) unit cell: 5.90(6) 5.91(7) 5.95(5) 119(1) 90.1(7) 120(1) V = 149(2) UB fit with 14 obs out of 14 (total:14,skipped:0) (100.00%) UB - matrix: 0.050364 -0.069555 0.034555 ( 0.000773 0.001314 0.001475 ) 0.064215 -0.014708 -0.102309 ( 0.000400 0.000679 0.000762 ) 0.121077 0.151118 0.095656 ( 0.000814 0.001383 0.001553 ) M - matrix: 0.021320 0.013849 0.006752 ( 0.000218 0.000229 0.000227 ) 0.013849 0.027891 0.013557 ( 0.000229 0.000457 0.000300 ) 0.006752 0.013557 0.020811 ( 0.000227 0.000300 0.000351 ) unit cell: 5.90(6) 5.91(7) 5.95(5) 119(1) 90.1(7) 120(1) V = 149(2) Primitive unit cell refinement UB fit with 14 obs out of 14 (total:14,skipped:0) (100.00%) UB - matrix: 0.050364 -0.069555 0.034555 ( 0.000773 0.001314 0.001475 ) 0.064215 -0.014708 -0.102309 ( 0.000400 0.000679 0.000762 ) 0.121077 0.151118 0.095656 ( 0.000814 0.001383 0.001553 ) M - matrix: 0.021320 0.013849 0.006752 ( 0.000218 0.000229 0.000227 ) 0.013849 0.027891 0.013557 ( 0.000229 0.000457 0.000300 ) 0.006752 0.013557 0.020811 ( 0.000227 0.000300 0.000351 ) unit cell: 5.90(6) 5.91(7) 5.95(5) 119(1) 90.1(7) 120(1) V = 149(2) No constraint UB - matrix: -0.092592 0.038846 -0.011518 ( 0.000456 0.000406 0.000492 ) 0.053498 0.098318 0.034103 ( 0.000236 0.000210 0.000254 ) 0.087347 0.089192 -0.031885 ( 0.000480 0.000427 0.000518 ) M - matrix: 0.019065 0.009454 0.000106 ( 0.000122 0.000075 0.000068 ) 0.009454 0.019131 0.000062 ( 0.000075 0.000092 0.000058 ) 0.000106 0.000062 0.002312 ( 0.000068 0.000058 0.000039 ) Constraint UB - matrix: -0.092592 0.038846 -0.011518 ( 0.000456 0.000406 0.000492 ) 0.053498 0.098318 0.034103 ( 0.000236 0.000210 0.000254 ) 0.087347 0.089192 -0.031885 ( 0.000480 0.000427 0.000518 ) M - matrix: 0.019248 0.009624 0.000000 ( 0.000026 0.000013 0.000000 ) 0.009624 0.019248 0.000000 ( 0.000013 0.000026 0.000000 ) 0.000000 0.000000 0.002376 ( 0.000000 0.000000 0.000093 ) UB fit with 14 obs out of 14 (total:14,skipped:0) (100.00%) unit cell: 5.91(3) 5.90(3) 14.75(9) 90.1(5) 90.7(5) 119.7(6) V = 447(4) unit cell: 5.939(6) 5.939(6) 14.6(3) 90.0 90.0 120.0 V = 447(9) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 10 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:07:31 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:07:31 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.092592 0.038846 -0.011518 ( 0.000456 0.000406 0.000492 ) 0.053498 0.098318 0.034103 ( 0.000236 0.000210 0.000254 ) 0.087347 0.089192 -0.031885 ( 0.000480 0.000427 0.000518 ) M - matrix: 0.019065 0.009454 0.000106 ( 0.000122 0.000075 0.000068 ) 0.009454 0.019131 0.000062 ( 0.000075 0.000092 0.000058 ) 0.000106 0.000062 0.002312 ( 0.000068 0.000058 0.000039 ) unit cell: 5.91(3) 5.90(3) 14.75(9) 90.1(5) 90.7(5) 119.7(6) V = 447(4) unit cell: 5.939(6) 5.939(6) 14.6(3) 90.0 90.0 120.0 V = 447(9) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.360 1.360 1.0 0.0 0 0.000 747.4 1 0.586 0.586 0.8 0.0 0 0.000 1045.3 All: 2 1.360 0.586 0.9 0.0 0 0.000 877.7 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 1.0 0.0 0 0.000 747.4 2 1.360 0.586 0.9 0.0 0 0.000 877.7 All: 2 1.360 0.586 0.9 0.0 0 0.000 877.7 To 0.9 Ang: 1 1.360 1.360 1.0 0.0 0 0.000 747.4 To 1.0 Ang: 1 1.360 1.360 1.0 0.0 0 0.000 747.4 User settings: From 1000.000 to 0.600 Ang: 1 1.360 1.360 1.0 0.0 0 0.000 747.4 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// No data found in D:\Data\xs1715a\pre_xs1715a.hklauto (iloadhklfiledifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:07:31 2018) ******************************************************************************************************* Average 2D mosaicity: 1.305 1.396 - obtained from 20 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:07:31 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): 400.00 e1: 1.31, e2: 1.40, e3: 1.35, 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 -0.092770 0.038112 -0.011071 0.053600 0.098368 0.033801 0.087515 0.089495 -0.032438 UM S -9.2769547E-002 3.8111953E-002 -1.1070669E-002 5.3600444E-002 9.8367706E-002 3.3800831E-002 8.7514562E-002 8.9494517E-002 -3.2437578E-002 "strategy, constraint" direct lattice (a, b, c) = (5.920, 5.920, 14.735), (alpha, beta, gamma) = (90.000, 90.000, 120.000) dd: 53.00 detector rims: for theta 31.11:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -30.95:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 56 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 332 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 1457/1458, possible completeness: 99.93% # seeds in decision tree: 332 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 31.11 -19.00 -60.00 -49.00 72.00 121.00 --- 400.00 2 O 0.00 31.11 57.00 -90.00 3.00 103.00 100.00 --- 400.00 2 runs, 221.00 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 57.00 -90.00 21.00 82.00 61.00 --- 400.00 2 O 0.00 31.11 -19.00 -60.00 -11.00 61.00 72.00 --- 400.00 2 runs, 133.00 deg TIME PREDICTION INFO: suggested exposure time: 173.25, diffraction limit: 0.59 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:07:35 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= 0.00 AUTO INFO: 48 peaks in the peak location table 48 peak locations are merged to 22 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 22 unindexed peaks to the CrysAlis peak table (22 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:07:35 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 1522253255! 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: 1 442(sub) 21(all), cF( 1,12) 8.41 8.40 8.38 90.64 89.47 90.93 pr: 148.11, r: 592.43 UM TTTSOLUTION 2: 2 392(sub) 15(all), hR( 9, 8) 5.90 5.90 29.79 90.56 90.39 119.70 pr: 300.29, r: 900.88 Peak table: 500(sub) 22(all) Best cell: 442 indexed, Niggli cF( 1,12): 8.41 8.40 8.38 90.64 89.47 90.93 prim: 148.11, red: 592.43 UM TTTSOLUTION 1: 3 442(sub) 21(all), cF( 1,12) 8.41 8.40 8.38 90.64 89.47 90.93 pr: 148.11, r: 592.43 UM TTTSOLUTION 2: 4 312(sub) 16(all), oI(42, 4) 5.89 8.38 17.87 90.84 90.13 89.91 pr: 441.25, r: 882.49 UM TTTSOLUTION 3: 5 392(sub) 15(all), hR( 9, 8) 5.90 5.90 29.79 90.56 90.39 119.70 pr: 300.29, r: 900.88 Peak table: 500(sub) 22(all) Best cell: 442 indexed, Niggli cF( 1,12): 8.41 8.40 8.38 90.64 89.47 90.93 prim: 148.11, red: 592.43 UM TTTSOLUTION 1: 6 442(sub) 21(all), cF( 1,12) 8.41 8.40 8.38 90.64 89.47 90.93 pr: 148.11, r: 592.43 UM TTTSOLUTION 2: 7 312(sub) 16(all), oI(42, 4) 5.89 8.38 17.87 90.84 90.13 89.91 pr: 441.25, r: 882.49 UM TTTSOLUTION 3: 8 392(sub) 15(all), hR( 9, 8) 5.90 5.90 29.79 90.56 90.39 119.70 pr: 300.29, r: 900.88 Peak table: 500(sub) 22(all) Best cell: 442 indexed, Niggli cF( 1,12): 8.41 8.40 8.38 90.64 89.47 90.93 prim: 148.11, red: 592.43 UM TTTSOLUTION 1: 9 442(sub) 21(all), cF( 1,12) 8.41 8.40 8.38 90.64 89.47 90.93 pr: 148.11, r: 592.43 UM TTTSOLUTION 2: 10 434(sub) 20(all), hR( 9, 8) 5.97 5.92 28.90 90.05 90.38 119.16 pr: 296.87, r: 890.61 UM TTTSOLUTION 3: 11 312(sub) 16(all), oI(42, 4) 5.89 8.38 17.87 90.84 90.13 89.91 pr: 441.25, r: 882.49 Peak table: 500(sub) 22(all) Best cell: 442 indexed, Niggli cF( 1,12): 8.41 8.40 8.38 90.64 89.47 90.93 prim: 148.11, red: 592.43 Make subset: 0.00024 Make T-vectors: 0.64014 Make unit cell: 0.53580 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%) UB - matrix: -0.104129 -0.049955 0.033971 ( 0.000296 0.000607 0.001119 ) 0.087582 -0.064030 -0.102563 ( 0.000170 0.000349 0.000643 ) 0.055685 -0.121264 0.095304 ( 0.000365 0.000748 0.001379 ) M - matrix: 0.021614 -0.007159 -0.007213 ( 0.000080 0.000095 0.000156 ) -0.007159 0.021300 -0.006687 ( 0.000095 0.000196 0.000199 ) -0.007213 -0.006687 0.020756 ( 0.000156 0.000199 0.000304 ) unit cell: 5.91(3) 5.90(3) 6.00(4) 60.9(6) 60.0(6) 60.3(6) V = 149(1) UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%) UB - matrix: -0.104129 -0.049955 0.033971 ( 0.000296 0.000607 0.001119 ) 0.087582 -0.064030 -0.102563 ( 0.000170 0.000349 0.000643 ) 0.055685 -0.121264 0.095304 ( 0.000365 0.000748 0.001379 ) M - matrix: 0.021614 -0.007159 -0.007213 ( 0.000080 0.000095 0.000156 ) -0.007159 0.021300 -0.006687 ( 0.000095 0.000196 0.000199 ) -0.007213 -0.006687 0.020756 ( 0.000156 0.000199 0.000304 ) unit cell: 5.91(3) 5.90(3) 6.00(4) 60.9(6) 60.0(6) 60.3(6) V = 149(1) UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%) UB - matrix: -0.104129 -0.049955 0.033971 ( 0.000296 0.000607 0.001119 ) 0.087582 -0.064030 -0.102563 ( 0.000170 0.000349 0.000643 ) 0.055685 -0.121264 0.095304 ( 0.000365 0.000748 0.001379 ) M - matrix: 0.021614 -0.007159 -0.007213 ( 0.000080 0.000095 0.000156 ) -0.007159 0.021300 -0.006687 ( 0.000095 0.000196 0.000199 ) -0.007213 -0.006687 0.020756 ( 0.000156 0.000199 0.000304 ) unit cell: 5.91(3) 5.90(3) 6.00(4) 60.9(6) 60.0(6) 60.3(6) V = 149(1) Primitive unit cell refinement UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%) UB - matrix: -0.104129 -0.049955 0.033971 ( 0.000296 0.000607 0.001119 ) 0.087582 -0.064030 -0.102563 ( 0.000170 0.000349 0.000643 ) 0.055685 -0.121264 0.095304 ( 0.000365 0.000748 0.001379 ) M - matrix: 0.021614 -0.007159 -0.007213 ( 0.000080 0.000095 0.000156 ) -0.007159 0.021300 -0.006687 ( 0.000095 0.000196 0.000199 ) -0.007213 -0.006687 0.020756 ( 0.000156 0.000199 0.000304 ) unit cell: 5.91(3) 5.90(3) 6.00(4) 60.9(6) 60.0(6) 60.3(6) V = 149(1) No constraint UB - matrix: 0.092875 0.131480 0.011312 ( 0.000339 0.000153 0.000384 ) -0.053621 0.044683 -0.034089 ( 0.000142 0.000064 0.000160 ) -0.087093 0.002103 0.031696 ( 0.000356 0.000161 0.000403 ) M - matrix: 0.019086 0.009632 0.000118 ( 0.000090 0.000049 0.000052 ) 0.009632 0.019288 0.000031 ( 0.000049 0.000041 0.000051 ) 0.000118 0.000031 0.002295 ( 0.000052 0.000051 0.000029 ) Constraint UB - matrix: 0.092875 0.131480 0.011312 ( 0.000339 0.000153 0.000384 ) -0.053621 0.044683 -0.034089 ( 0.000142 0.000064 0.000160 ) -0.087093 0.002103 0.031696 ( 0.000356 0.000161 0.000403 ) M - matrix: 0.019258 0.009629 0.000000 ( 0.000026 0.000013 0.000000 ) 0.009629 0.019258 0.000000 ( 0.000013 0.000026 0.000000 ) 0.000000 0.000000 0.002409 ( 0.000000 0.000000 0.000113 ) UB fit with 20 obs out of 22 (total:22,skipped:0) (90.91%) unit cell: 5.94(3) 5.91(2) 14.81(7) 89.7(3) 91.0(4) 120.1(5) V = 449(3) unit cell: 5.960(6) 5.960(6) 14.6(3) 90.0 90.0 120.0 V = 449(11) 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\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:07:37 2018) ******************************************************************************************************* Bravais lattice type: O ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:07:37 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:07:37 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.092875 0.131480 0.011312 ( 0.000339 0.000153 0.000384 ) -0.053621 0.044683 -0.034089 ( 0.000142 0.000064 0.000160 ) -0.087093 0.002103 0.031696 ( 0.000356 0.000161 0.000403 ) M - matrix: 0.019086 0.009632 0.000118 ( 0.000090 0.000049 0.000052 ) 0.009632 0.019288 0.000031 ( 0.000049 0.000041 0.000051 ) 0.000118 0.000031 0.002295 ( 0.000052 0.000051 0.000029 ) unit cell: 5.94(3) 5.91(2) 14.81(7) 89.7(3) 91.0(4) 120.1(5) V = 449(3) unit cell: 5.960(6) 5.960(6) 14.6(3) 90.0 90.0 120.0 V = 449(11) Lattice type P used 1 of 2 peaks identified as strong 3D profiles Average 3D mosaicity: 1.135 1.366 3.478 - 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 1.171 1.171 59.9 100.0 1 59.911 0.2 1 0.585 0.585 0.8 0.0 0 0.000 1045.3 All: 2 1.171 0.585 30.4 50.0 1 59.911 0.7 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.171 1.171 59.9 100.0 1 59.911 0.2 2 1.171 0.585 30.4 50.0 1 59.911 0.7 All: 2 1.171 0.585 30.4 50.0 1 59.911 0.7 To 0.9 Ang: 1 1.171 1.171 59.9 100.0 1 59.911 0.2 To 1.0 Ang: 1 1.171 1.171 59.9 100.0 1 59.911 0.2 User settings: From 1000.000 to 0.600 Ang: 1 1.171 1.171 59.9 100.0 1 59.911 0.2 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// No data found in D:\Data\xs1715a\pre_xs1715a.hklauto (iloadhklfiledifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:07:37 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: R DD: 53.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 1.00 e1: 1.14, e2: 1.37, e3: 3.48, 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 0.093072 0.130994 0.010903 -0.053735 0.044748 -0.033603 -0.087278 0.002334 0.032315 UM S 9.3072331E-002 1.3099417E-001 1.0903102E-002 -5.3734568E-002 4.4748198E-002 -3.3603171E-002 -8.7278071E-002 2.3344446E-003 3.2315436E-002 "strategy, constraint" direct lattice (a, b, c) = (5.916, 5.916, 14.815), (alpha, beta, gamma) = (90.000, 90.000, 120.000) dd: 53.00 detector rims: for theta 31.11:(9,9) (128,9) (256,9) (384,9) (501,11) (501,256) (501,501) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.95:(11,11) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (13,501) (11,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 56 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 332 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 484/485, possible completeness: 99.79% # seeds in decision tree: 332 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 32 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 31.11 -57.00 -180.00 -41.00 59.00 100.00 --- 1.00 2 O 0.00 -30.95 -178.00 -150.00 -120.00 -57.00 63.00 --- 1.00 3 O 0.00 31.11 38.00 -60.00 7.00 105.00 98.00 --- 1.00 3 runs, 261.00 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 38.00 -60.00 30.00 83.00 53.00 --- 1.00 2 O 0.00 31.11 -57.00 -180.00 -40.00 45.00 85.00 --- 1.00 2 runs, 138.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.59 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:07:43 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: 63 peaks in the peak location table 63 peak locations are merged to 28 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 28 unindexed peaks to the CrysAlis peak table (28 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:07:43 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 1522253263! 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: 1 392(sub) 28(all), cF( 1,12) 8.34 8.41 8.37 90.04 89.80 90.40 pr: 146.76, r: 587.03 UM TTTSOLUTION 2: 2 292(sub) 28(all), tP(11, 6) 5.92 5.92 16.76 89.87 89.69 89.60 pr: 586.73, r: 586.73 UM TTTSOLUTION 3: 3 309(sub) 26(all), hR( 9, 8) 5.88 5.94 29.06 90.10 90.24 120.23 pr: 292.30, r: 876.90 Peak table: 500(sub) 28(all) Best cell: 392 indexed, Niggli cF( 1,12): 8.34 8.41 8.37 90.04 89.80 90.40 prim: 146.76, red: 587.03 UM TTTSOLUTION 1: 4 392(sub) 28(all), cF( 1,12) 8.34 8.41 8.37 90.04 89.80 90.40 pr: 146.76, r: 587.03 UM TTTSOLUTION 2: 5 292(sub) 28(all), tP(11, 6) 5.92 5.92 16.76 89.87 89.69 89.60 pr: 586.73, r: 586.73 UM TTTSOLUTION 3: 6 297(sub) 27(all), tI(18, 7) 13.25 13.22 8.37 89.96 90.01 90.23 pr: 732.29, r: 1464.57 UM TTTSOLUTION 4: 7 285(sub) 27(all), aP(31, 0) 10.22 11.84 13.24 76.96 75.05 73.38 pr: 1462.74, r: 1462.74 UM TTTSOLUTION 5: 8 340(sub) 26(all), hR( 9, 8) 5.91 5.94 29.01 89.99 90.28 119.90 pr: 294.31, r: 882.93 UM TTTSOLUTION 6: 9 308(sub) 26(all), tI(15, 7) 5.91 5.97 25.19 89.75 90.13 90.61 pr: 444.44, r: 888.88 UM TTTSOLUTION 7: 10 295(sub) 25(all), mI(39, 2) 14.48 5.95 24.45 89.54 101.23 90.43 pr: 1033.89, r: 2067.77 Peak table: 500(sub) 28(all) Best cell: 392 indexed, Niggli cF( 1,12): 8.34 8.41 8.37 90.04 89.80 90.40 prim: 146.76, red: 587.03 UM TTTSOLUTION 1: 11 435(sub) 28(all), cF( 1,12) 8.31 8.45 8.37 89.83 89.60 90.30 pr: 146.98, r: 587.90 UM TTTSOLUTION 2: 12 341(sub) 26(all), hP(12, 9) 5.92 5.94 14.47 90.66 89.64 119.85 pr: 441.23, r: 441.23 UM TTTSOLUTION 3: 13 375(sub) 23(all), hR( 9, 8) 5.92 5.95 28.96 90.30 90.36 119.90 pr: 294.67, r: 884.02 Peak table: 500(sub) 28(all) Best cell: 435 indexed, Niggli cF( 1,12): 8.31 8.45 8.37 89.83 89.60 90.30 prim: 146.98, red: 587.90 UM TTTSOLUTION 1: 14 435(sub) 28(all), cF( 1,12) 8.31 8.45 8.37 89.83 89.60 90.30 pr: 146.98, r: 587.90 UM TTTSOLUTION 2: 15 368(sub) 28(all), tI(15, 7) 8.34 8.42 16.76 90.03 89.82 90.20 pr: 588.49, r: 1176.98 UM TTTSOLUTION 3: 16 344(sub) 27(all), mI(39, 2) 11.79 8.42 18.69 89.83 108.07 90.10 pr: 881.71, r: 1763.42 UM TTTSOLUTION 4: 17 341(sub) 26(all), hP(12, 9) 5.92 5.94 14.47 90.66 89.64 119.85 pr: 441.23, r: 441.23 UM TTTSOLUTION 5: 18 445(sub) 26(all), hR( 9, 8) 5.91 5.96 29.15 90.54 89.98 120.19 pr: 295.72, r: 887.16 UM TTTSOLUTION 6: 19 359(sub) 25(all), mI(27, 2) 14.47 5.95 17.75 90.29 105.23 90.26 pr: 738.12, r: 1476.23 Peak table: 500(sub) 28(all) Best cell: 435 indexed, Niggli cF( 1,12): 8.31 8.45 8.37 89.83 89.60 90.30 prim: 146.98, red: 587.90 UM TTTSOLUTION 1: 20 435(sub) 28(all), cF( 1,12) 8.31 8.45 8.37 89.83 89.60 90.30 pr: 146.98, r: 587.90 UM TTTSOLUTION 2: 21 368(sub) 28(all), tI(15, 7) 8.34 8.42 16.76 90.03 89.82 90.20 pr: 588.49, r: 1176.98 UM TTTSOLUTION 3: 22 344(sub) 27(all), mI(39, 2) 11.79 8.42 18.69 89.83 108.07 90.10 pr: 881.71, r: 1763.42 UM TTTSOLUTION 4: 23 341(sub) 26(all), hP(12, 9) 5.92 5.94 14.47 90.66 89.64 119.85 pr: 441.23, r: 441.23 UM TTTSOLUTION 5: 24 445(sub) 26(all), hR( 9, 8) 5.91 5.96 29.15 90.54 89.98 120.19 pr: 295.72, r: 887.16 UM TTTSOLUTION 6: 25 359(sub) 25(all), mI(27, 2) 14.47 5.95 17.75 90.29 105.23 90.26 pr: 738.12, r: 1476.23 Peak table: 500(sub) 28(all) Best cell: 435 indexed, Niggli cF( 1,12): 8.31 8.45 8.37 89.83 89.60 90.30 prim: 146.98, red: 587.90 UM TTTSOLUTION 1: 26 435(sub) 28(all), cF( 1,12) 8.31 8.45 8.37 89.83 89.60 90.30 pr: 146.98, r: 587.90 UM TTTSOLUTION 2: 27 368(sub) 28(all), tI(15, 7) 8.34 8.42 16.76 90.03 89.82 90.20 pr: 588.49, r: 1176.98 UM TTTSOLUTION 3: 28 344(sub) 27(all), mI(39, 2) 11.79 8.42 18.69 89.83 108.07 90.10 pr: 881.71, r: 1763.42 UM TTTSOLUTION 4: 29 341(sub) 26(all), hP(12, 9) 5.92 5.94 14.47 90.66 89.64 119.85 pr: 441.23, r: 441.23 UM TTTSOLUTION 5: 30 445(sub) 26(all), hR( 9, 8) 5.91 5.96 29.15 90.54 89.98 120.19 pr: 295.72, r: 887.16 UM TTTSOLUTION 6: 31 359(sub) 25(all), mI(27, 2) 14.47 5.95 17.75 90.29 105.23 90.26 pr: 738.12, r: 1476.23 Peak table: 500(sub) 28(all) Best cell: 435 indexed, Niggli cF( 1,12): 8.31 8.45 8.37 89.83 89.60 90.30 prim: 146.98, red: 587.90 Make subset: 0.00023 Make T-vectors: 0.83597 Make unit cell: 0.87563 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 28 obs out of 28 (total:28,skipped:0) (100.00%) UB - matrix: -0.035473 0.069058 -0.050254 ( 0.000929 0.000786 0.000491 ) 0.103136 0.015576 -0.063709 ( 0.000699 0.000591 0.000370 ) -0.097770 -0.152749 -0.121747 ( 0.000909 0.000769 0.000481 ) M - matrix: 0.021454 0.014091 0.007115 ( 0.000238 0.000183 0.000143 ) 0.014091 0.028344 0.014134 ( 0.000183 0.000259 0.000135 ) 0.007115 0.014134 0.021407 ( 0.000143 0.000135 0.000136 ) unit cell: 5.90(3) 5.91(4) 5.92(4) 119.7(7) 90.4(5) 119.5(7) V = 147(1) UB fit with 28 obs out of 28 (total:28,skipped:0) (100.00%) UB - matrix: -0.035473 0.069058 -0.050254 ( 0.000929 0.000786 0.000491 ) 0.103136 0.015576 -0.063709 ( 0.000699 0.000591 0.000370 ) -0.097770 -0.152749 -0.121747 ( 0.000909 0.000769 0.000481 ) M - matrix: 0.021454 0.014091 0.007115 ( 0.000238 0.000183 0.000143 ) 0.014091 0.028344 0.014134 ( 0.000183 0.000259 0.000135 ) 0.007115 0.014134 0.021407 ( 0.000143 0.000135 0.000136 ) unit cell: 5.90(3) 5.91(4) 5.92(4) 119.7(7) 90.4(5) 119.5(7) V = 147(1) UB fit with 28 obs out of 28 (total:28,skipped:0) (100.00%) UB - matrix: -0.035473 0.069058 -0.050254 ( 0.000929 0.000786 0.000491 ) 0.103136 0.015576 -0.063709 ( 0.000699 0.000591 0.000370 ) -0.097770 -0.152749 -0.121747 ( 0.000909 0.000769 0.000481 ) M - matrix: 0.021454 0.014091 0.007115 ( 0.000238 0.000183 0.000143 ) 0.014091 0.028344 0.014134 ( 0.000183 0.000259 0.000135 ) 0.007115 0.014134 0.021407 ( 0.000143 0.000135 0.000136 ) unit cell: 5.90(3) 5.91(4) 5.92(4) 119.7(7) 90.4(5) 119.5(7) V = 147(1) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 28 obs out of 28 (total:28,skipped:0) (100.00%) UB - matrix: -0.035473 0.069058 -0.050254 ( 0.000929 0.000786 0.000491 ) 0.103136 0.015576 -0.063709 ( 0.000699 0.000591 0.000370 ) -0.097770 -0.152749 -0.121747 ( 0.000909 0.000769 0.000481 ) M - matrix: 0.021454 0.014091 0.007115 ( 0.000238 0.000183 0.000143 ) 0.014091 0.028344 0.014134 ( 0.000183 0.000259 0.000135 ) 0.007115 0.014134 0.021407 ( 0.000143 0.000135 0.000136 ) unit cell: 5.90(3) 5.91(4) 5.92(4) 119.7(7) 90.4(5) 119.5(7) V = 147(1) No constraint UB - matrix: 0.077393 0.034529 0.007390 ( 0.000316 0.000393 0.000259 ) -0.011926 0.007788 0.083423 ( 0.000238 0.000296 0.000195 ) 0.033384 -0.076375 0.011988 ( 0.000309 0.000385 0.000253 ) M - matrix: 0.007246 0.000030 -0.000023 ( 0.000053 0.000042 0.000030 ) 0.000030 0.007086 -0.000011 ( 0.000042 0.000065 0.000033 ) -0.000023 -0.000011 0.007158 ( 0.000030 0.000033 0.000033 ) Constraint UB - matrix: 0.077393 0.034529 0.007390 ( 0.000316 0.000393 0.000259 ) -0.011926 0.007788 0.083423 ( 0.000238 0.000296 0.000195 ) 0.033384 -0.076375 0.011988 ( 0.000309 0.000385 0.000253 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000007 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000007 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000007 ) UB fit with 28 obs out of 28 (total:28,skipped:0) (100.00%) unit cell: 8.33(3) 8.43(4) 8.38(2) 89.9(3) 89.8(2) 90.2(3) V = 589(4) unit cell: 8.381(4) 8.381(4) 8.381(4) 90.0 90.0 90.0 V = 588.6(5) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 14 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:07:45 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:07:45 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:07:45 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.077393 0.034529 0.007390 ( 0.000316 0.000393 0.000259 ) -0.011926 0.007788 0.083423 ( 0.000238 0.000296 0.000195 ) 0.033384 -0.076375 0.011988 ( 0.000309 0.000385 0.000253 ) M - matrix: 0.007246 0.000030 -0.000023 ( 0.000053 0.000042 0.000030 ) 0.000030 0.007086 -0.000011 ( 0.000042 0.000065 0.000033 ) -0.000023 -0.000011 0.007158 ( 0.000030 0.000033 0.000033 ) unit cell: 8.33(3) 8.43(4) 8.38(2) 89.9(3) 89.8(2) 90.2(3) V = 589(4) unit cell: 8.381(4) 8.381(4) 8.381(4) 90.0 90.0 90.0 V = 588.6(5) Lattice type P used 0 of 1 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections 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 1.303 1.303 0.9 0.0 0 0.000 801.5 All: 1 1.303 1.303 0.9 0.0 0 0.000 801.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.303 1.303 0.9 0.0 0 0.000 801.5 All: 1 1.303 1.303 0.9 0.0 0 0.000 801.5 To 0.9 Ang: 1 1.303 1.303 0.9 0.0 0 0.000 801.5 To 1.0 Ang: 1 1.303 1.303 0.9 0.0 0 0.000 801.5 User settings: From 1000.000 to 0.600 Ang: 1 1.303 1.303 0.9 0.0 0 0.000 801.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// No data found in D:\Data\xs1715a\pre_xs1715a.hklauto (iloadhklfiledifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:07:45 2018) ******************************************************************************************************* Average 2D mosaicity: 1.280 1.392 - obtained from 51 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:07:45 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): 400.00 e1: 1.28, e2: 1.39, e3: 1.34, 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 0.076946 0.034397 0.007687 -0.011857 0.007879 0.083428 0.033191 -0.076927 0.011982 UM S 7.6946214E-002 3.4396974E-002 7.6869402E-003 -1.1856792E-002 7.8793666E-003 8.3428369E-002 3.3191224E-002 -7.6926748E-002 1.1982441E-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 31.11:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -30.95:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 -77.00 -120.00 -45.00 64.00 109.00 --- 400.00 1 runs, 109.00 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 -77.00 -120.00 1.00 55.00 54.00 --- 400.00 1 runs, 54.00 deg TIME PREDICTION INFO: suggested exposure time: 160.31, diffraction limit: 1.30 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:07:49 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: 96 peaks in the peak location table 96 peak locations are merged to 36 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 36 unindexed peaks to the CrysAlis peak table (36 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:07:49 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 1522253269! 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: 1 437(sub) 35(all), cF( 1,12) 8.39 8.41 8.36 90.46 89.89 90.27 pr: 147.55, r: 590.21 UM TTTSOLUTION 2: 2 313(sub) 35(all), oP(32, 3) 5.96 8.40 17.69 90.09 90.07 90.46 pr: 886.71, r: 886.71 UM TTTSOLUTION 3: 3 413(sub) 34(all), hR( 9, 8) 5.90 5.92 29.00 89.80 90.36 120.05 pr: 292.26, r: 876.79 UM TTTSOLUTION 4: 4 322(sub) 34(all), hR( 4, 8) 15.65 15.72 14.45 90.12 89.67 119.81 pr: 1027.97, r: 3083.90 UM TTTSOLUTION 5: 5 345(sub) 34(all), tI(18, 7) 13.26 13.10 8.36 89.38 89.91 90.00 pr: 725.77, r: 1451.55 Peak table: 500(sub) 36(all) Best cell: 437 indexed, Niggli cF( 1,12): 8.39 8.41 8.36 90.46 89.89 90.27 prim: 147.55, red: 590.21 UM TTTSOLUTION 1: 6 437(sub) 35(all), cF( 1,12) 8.39 8.41 8.36 90.46 89.89 90.27 pr: 147.55, r: 590.21 UM TTTSOLUTION 2: 7 367(sub) 35(all), oC(23, 4) 11.93 16.79 5.90 90.11 90.38 89.62 pr: 591.18, r: 1182.36 UM TTTSOLUTION 3: 8 413(sub) 34(all), hR( 9, 8) 5.90 5.92 29.00 89.80 90.36 120.05 pr: 292.26, r: 876.79 UM TTTSOLUTION 4: 9 322(sub) 34(all), hR( 4, 8) 15.65 15.72 14.45 90.12 89.67 119.81 pr: 1027.97, r: 3083.90 UM TTTSOLUTION 5: 10 345(sub) 34(all), tI(18, 7) 13.26 13.10 8.36 89.38 89.91 90.00 pr: 725.77, r: 1451.55 Peak table: 500(sub) 36(all) Best cell: 437 indexed, Niggli cF( 1,12): 8.39 8.41 8.36 90.46 89.89 90.27 prim: 147.55, red: 590.21 UM TTTSOLUTION 1: 11 437(sub) 35(all), cF( 1,12) 8.39 8.41 8.36 90.46 89.89 90.27 pr: 147.55, r: 590.21 UM TTTSOLUTION 2: 12 420(sub) 35(all), oI(42, 4) 5.94 8.34 17.77 90.37 90.14 89.92 pr: 440.31, r: 880.62 UM TTTSOLUTION 3: 13 367(sub) 35(all), oC(23, 4) 11.93 16.79 5.90 90.11 90.38 89.62 pr: 591.18, r: 1182.36 UM TTTSOLUTION 4: 14 358(sub) 35(all), mC(14, 2) 10.27 17.70 10.30 89.56 109.36 89.97 pr: 882.82, r: 1765.64 UM TTTSOLUTION 5: 15 413(sub) 34(all), hR( 9, 8) 5.90 5.92 29.00 89.80 90.36 120.05 pr: 292.26, r: 876.79 UM TTTSOLUTION 6: 16 322(sub) 34(all), hR( 4, 8) 15.65 15.72 14.45 90.12 89.67 119.81 pr: 1027.97, r: 3083.90 UM TTTSOLUTION 7: 17 345(sub) 34(all), tI(18, 7) 13.26 13.10 8.36 89.38 89.91 90.00 pr: 725.77, r: 1451.55 Peak table: 500(sub) 36(all) Best cell: 437 indexed, Niggli cF( 1,12): 8.39 8.41 8.36 90.46 89.89 90.27 prim: 147.55, red: 590.21 UM TTTSOLUTION 1: 18 437(sub) 35(all), cF( 1,12) 8.39 8.41 8.36 90.46 89.89 90.27 pr: 147.55, r: 590.21 UM TTTSOLUTION 2: 19 420(sub) 35(all), oI(42, 4) 5.94 8.34 17.77 90.37 90.14 89.92 pr: 440.31, r: 880.62 UM TTTSOLUTION 3: 20 367(sub) 35(all), oC(23, 4) 11.93 16.79 5.90 90.11 90.38 89.62 pr: 591.18, r: 1182.36 UM TTTSOLUTION 4: 21 358(sub) 35(all), mC(14, 2) 10.27 17.70 10.30 89.56 109.36 89.97 pr: 882.82, r: 1765.64 UM TTTSOLUTION 5: 22 413(sub) 34(all), hR( 9, 8) 5.90 5.92 29.00 89.80 90.36 120.05 pr: 292.26, r: 876.79 UM TTTSOLUTION 6: 23 322(sub) 34(all), hR( 4, 8) 15.65 15.72 14.45 90.12 89.67 119.81 pr: 1027.97, r: 3083.90 UM TTTSOLUTION 7: 24 345(sub) 34(all), tI(18, 7) 13.26 13.10 8.36 89.38 89.91 90.00 pr: 725.77, r: 1451.55 Peak table: 500(sub) 36(all) Best cell: 437 indexed, Niggli cF( 1,12): 8.39 8.41 8.36 90.46 89.89 90.27 prim: 147.55, red: 590.21 Make subset: 0.00024 Make T-vectors: 0.64169 Make unit cell: 0.63761 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%) UB - matrix: 0.069296 -0.050196 -0.035079 ( 0.000608 0.000373 0.000746 ) 0.015703 -0.063534 0.103094 ( 0.000458 0.000281 0.000562 ) -0.153170 -0.122204 -0.098014 ( 0.000783 0.000481 0.000961 ) M - matrix: 0.028510 0.014242 0.014201 ( 0.000255 0.000131 0.000182 ) 0.014242 0.021490 0.007189 ( 0.000131 0.000128 0.000140 ) 0.014201 0.007189 0.021466 ( 0.000182 0.000140 0.000227 ) unit cell: 5.91(4) 5.92(3) 5.91(3) 90.4(4) 119.7(6) 119.8(6) V = 147(1) UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%) UB - matrix: 0.069296 -0.050196 -0.035079 ( 0.000608 0.000373 0.000746 ) 0.015703 -0.063534 0.103094 ( 0.000458 0.000281 0.000562 ) -0.153170 -0.122204 -0.098014 ( 0.000783 0.000481 0.000961 ) M - matrix: 0.028510 0.014242 0.014201 ( 0.000255 0.000131 0.000182 ) 0.014242 0.021490 0.007189 ( 0.000131 0.000128 0.000140 ) 0.014201 0.007189 0.021466 ( 0.000182 0.000140 0.000227 ) unit cell: 5.91(4) 5.92(3) 5.91(3) 90.4(4) 119.7(6) 119.8(6) V = 147(1) UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%) UB - matrix: 0.069296 -0.050196 -0.035079 ( 0.000608 0.000373 0.000746 ) 0.015703 -0.063534 0.103094 ( 0.000458 0.000281 0.000562 ) -0.153170 -0.122204 -0.098014 ( 0.000783 0.000481 0.000961 ) M - matrix: 0.028510 0.014242 0.014201 ( 0.000255 0.000131 0.000182 ) 0.014242 0.021490 0.007189 ( 0.000131 0.000128 0.000140 ) 0.014201 0.007189 0.021466 ( 0.000182 0.000140 0.000227 ) unit cell: 5.91(4) 5.92(3) 5.91(3) 90.4(4) 119.7(6) 119.8(6) V = 147(1) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%) UB - matrix: 0.069296 -0.050196 -0.035079 ( 0.000608 0.000373 0.000746 ) 0.015703 -0.063534 0.103094 ( 0.000458 0.000281 0.000562 ) -0.153170 -0.122204 -0.098014 ( 0.000783 0.000481 0.000961 ) M - matrix: 0.028510 0.014242 0.014201 ( 0.000255 0.000131 0.000182 ) 0.014242 0.021490 0.007189 ( 0.000131 0.000128 0.000140 ) 0.014201 0.007189 0.021466 ( 0.000182 0.000140 0.000227 ) unit cell: 5.91(4) 5.92(3) 5.91(3) 90.4(4) 119.7(6) 119.8(6) V = 147(1) No constraint UB - matrix: -0.007514 -0.034693 -0.077264 ( 0.000181 0.000251 0.000210 ) -0.083344 -0.007886 0.011956 ( 0.000166 0.000230 0.000192 ) -0.011911 0.076848 -0.033721 ( 0.000236 0.000328 0.000274 ) M - matrix: 0.007145 0.000003 -0.000014 ( 0.000028 0.000028 0.000023 ) 0.000003 0.007171 -0.000005 ( 0.000028 0.000053 0.000032 ) -0.000014 -0.000005 0.007250 ( 0.000023 0.000032 0.000038 ) Constraint UB - matrix: -0.007514 -0.034693 -0.077264 ( 0.000181 0.000251 0.000210 ) -0.083344 -0.007886 0.011956 ( 0.000166 0.000230 0.000192 ) -0.011911 0.076848 -0.033721 ( 0.000236 0.000328 0.000274 ) M - matrix: 0.007191 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007191 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007191 ( 0.000000 0.000000 0.000005 ) UB fit with 35 obs out of 36 (total:36,skipped:0) (97.22%) unit cell: 8.392(17) 8.38(3) 8.33(2) 90.0(2) 89.89(19) 90.0(2) V = 586(3) unit cell: 8.366(3) 8.366(3) 8.366(3) 90.0 90.0 90.0 V = 585.5(4) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 15 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:07:51 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:07:51 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:07:51 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.007514 -0.034693 -0.077264 ( 0.000181 0.000251 0.000210 ) -0.083344 -0.007886 0.011956 ( 0.000166 0.000230 0.000192 ) -0.011911 0.076848 -0.033721 ( 0.000236 0.000328 0.000274 ) M - matrix: 0.007145 0.000003 -0.000014 ( 0.000028 0.000028 0.000023 ) 0.000003 0.007171 -0.000005 ( 0.000028 0.000053 0.000032 ) -0.000014 -0.000005 0.007250 ( 0.000023 0.000032 0.000038 ) unit cell: 8.392(17) 8.38(3) 8.33(2) 90.0(2) 89.89(19) 90.0(2) V = 586(3) unit cell: 8.366(3) 8.366(3) 8.366(3) 90.0 90.0 90.0 V = 585.5(4) Lattice type P used 2 of 10 peaks identified as strong 3D profiles Average 3D mosaicity: 0.955 1.403 1.549 - obtained from 2 reflection(s) AUTO INFO: 10 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 1.303 1.303 0.9 0.0 0 0.000 801.5 1 1.172 1.172 59.7 100.0 1 59.696 0.2 1 0.958 0.958 11.9 100.0 1 11.897 4.8 1 0.867 0.867 1.4 0.0 0 0.000 323.1 1 0.845 0.845 1.9 0.0 0 0.000 190.7 1 0.685 0.685 1.2 0.0 0 0.000 458.1 1 0.644 0.644 68.5 100.0 1 68.549 0.1 1 0.614 0.614 0.4 0.0 0 0.000 3671.1 1 0.598 0.598 15.9 100.0 1 15.857 2.7 1 0.585 0.585 0.8 0.0 0 0.000 1045.3 All: 10 1.303 0.585 16.3 40.0 4 39.000 2.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.303 1.303 0.9 0.0 0 0.000 801.5 2 1.303 1.172 30.3 50.0 1 59.696 0.7 3 1.303 0.958 24.2 66.7 2 35.796 1.2 4 1.303 0.867 18.5 50.0 2 35.796 2.0 5 1.303 0.845 15.2 40.0 2 35.796 2.9 6 1.303 0.685 12.8 33.3 2 35.796 4.1 7 1.303 0.644 20.8 42.9 3 46.714 1.6 8 1.303 0.614 18.3 37.5 3 46.714 2.0 9 1.303 0.598 18.0 44.4 4 39.000 2.1 10 1.303 0.585 16.3 40.0 4 39.000 2.5 All: 10 1.303 0.585 16.3 40.0 4 39.000 2.5 To 0.9 Ang: 3 1.303 0.958 24.2 66.7 2 35.796 1.2 To 1.0 Ang: 2 1.303 1.172 30.3 50.0 1 59.696 0.7 User settings: From 1000.000 to 0.600 Ang: 8 1.303 0.614 18.3 37.5 3 46.714 2.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// VISIBLE RANGE (I/SIG>2): #refl 8, #ranges: 1, res limit: 0.61 TOTAL RANGE: #refl 8, #ranges: 1, res limit: 0.61 CHEMICAL FORMULA (Z number considered) C39 H39 f000: 273 ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:07:51 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): 2.03 e1: 0.96, e2: 1.40, e3: 1.55, 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 -0.007537 -0.034731 -0.076976 -0.083599 -0.007865 0.011734 -0.011948 0.076944 -0.033546 UM S -7.5366162E-003 -3.4731000E-002 -7.6976429E-002 -8.3599434E-002 -7.8654132E-003 1.1733858E-002 -1.1947702E-002 7.6943528E-002 -3.3546378E-002 "strategy, constraint" direct lattice (a, b, c) = (8.366, 8.366, 8.366), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 30.79 -77.00 60.00 -45.00 63.00 108.00 --- 2.03 1 runs, 108.00 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 -77.00 60.00 -21.00 35.00 56.00 --- 2.03 1 runs, 56.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:08:04 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: 107 peaks in the peak location table 107 peak locations are merged to 48 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 48 unindexed peaks to the CrysAlis peak table (48 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:08:04 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 1522253284! 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: 1 359(sub) 45(all), cF( 1,12) 8.38 8.39 8.35 90.16 89.91 90.15 pr: 146.62, r: 586.47 UM TTTSOLUTION 2: 2 258(sub) 45(all), hP(12, 9) 5.90 5.91 14.50 90.17 89.80 119.80 pr: 439.20, r: 439.20 UM TTTSOLUTION 3: 3 317(sub) 37(all), hR( 9, 8) 5.93 5.89 28.80 90.62 90.41 120.18 pr: 289.84, r: 869.52 UM TTTSOLUTION 4: 4 261(sub) 30(all), hR( 9, 8) 5.93 5.91 58.15 90.11 90.03 120.23 pr: 586.74, r: 1760.23 Peak table: 500(sub) 48(all) Best cell: 359 indexed, Niggli cF( 1,12): 8.38 8.39 8.35 90.16 89.91 90.15 prim: 146.62, red: 586.47 UM TTTSOLUTION 1: 5 359(sub) 45(all), cF( 1,12) 8.38 8.39 8.35 90.16 89.91 90.15 pr: 146.62, r: 586.47 UM TTTSOLUTION 2: 6 320(sub) 45(all), hP(12, 9) 5.92 5.92 14.49 90.27 90.00 119.96 pr: 439.80, r: 439.80 UM TTTSOLUTION 3: 7 262(sub) 42(all), hR( 4, 8) 15.63 15.66 14.54 90.28 89.86 119.79 pr: 1029.52, r: 3088.55 UM TTTSOLUTION 4: 8 374(sub) 41(all), hR( 9, 8) 5.90 5.93 28.97 89.90 90.09 120.05 pr: 292.32, r: 876.95 Peak table: 500(sub) 48(all) Best cell: 359 indexed, Niggli cF( 1,12): 8.38 8.39 8.35 90.16 89.91 90.15 prim: 146.62, red: 586.47 UM TTTSOLUTION 1: 9 420(sub) 45(all), cF( 1,12) 8.37 8.39 8.36 90.34 89.93 90.07 pr: 146.89, r: 587.55 UM TTTSOLUTION 2: 10 320(sub) 45(all), hP(12, 9) 5.92 5.92 14.49 90.27 90.00 119.96 pr: 439.80, r: 439.80 UM TTTSOLUTION 3: 11 374(sub) 41(all), hR( 9, 8) 5.90 5.93 28.97 89.90 90.09 120.05 pr: 292.32, r: 876.95 Peak table: 500(sub) 48(all) Best cell: 420 indexed, Niggli cF( 1,12): 8.37 8.39 8.36 90.34 89.93 90.07 prim: 146.89, red: 587.55 UM TTTSOLUTION 1: 12 420(sub) 45(all), cF( 1,12) 8.37 8.39 8.36 90.34 89.93 90.07 pr: 146.89, r: 587.55 UM TTTSOLUTION 2: 13 320(sub) 45(all), hP(12, 9) 5.92 5.92 14.49 90.27 90.00 119.96 pr: 439.80, r: 439.80 UM TTTSOLUTION 3: 14 340(sub) 44(all), tI(18, 7) 13.20 13.23 8.39 89.88 90.11 90.33 pr: 732.99, r: 1465.98 UM TTTSOLUTION 4: 15 342(sub) 42(all), tI(15, 7) 8.38 8.39 16.67 90.03 89.80 90.19 pr: 585.92, r: 1171.83 UM TTTSOLUTION 5: 16 374(sub) 41(all), hR( 9, 8) 5.90 5.93 28.97 89.90 90.09 120.05 pr: 292.32, r: 876.95 UM TTTSOLUTION 6: 17 312(sub) 39(all), mC(39, 2) 18.68 8.38 13.19 90.05 97.90 89.89 pr: 1022.36, r: 2044.72 Peak table: 500(sub) 48(all) Best cell: 420 indexed, Niggli cF( 1,12): 8.37 8.39 8.36 90.34 89.93 90.07 prim: 146.89, red: 587.55 UM TTTSOLUTION 1: 18 420(sub) 45(all), cF( 1,12) 8.37 8.39 8.36 90.34 89.93 90.07 pr: 146.89, r: 587.55 UM TTTSOLUTION 2: 19 320(sub) 45(all), hP(12, 9) 5.92 5.92 14.49 90.27 90.00 119.96 pr: 439.80, r: 439.80 UM TTTSOLUTION 3: 20 340(sub) 44(all), tI(18, 7) 13.20 13.23 8.39 89.88 90.11 90.33 pr: 732.99, r: 1465.98 UM TTTSOLUTION 4: 21 342(sub) 42(all), tI(15, 7) 8.38 8.39 16.67 90.03 89.80 90.19 pr: 585.92, r: 1171.83 UM TTTSOLUTION 5: 22 374(sub) 41(all), hR( 9, 8) 5.90 5.93 28.97 89.90 90.09 120.05 pr: 292.32, r: 876.95 UM TTTSOLUTION 6: 23 312(sub) 39(all), mC(39, 2) 18.68 8.38 13.19 90.05 97.90 89.89 pr: 1022.36, r: 2044.72 Peak table: 500(sub) 48(all) Best cell: 420 indexed, Niggli cF( 1,12): 8.37 8.39 8.36 90.34 89.93 90.07 prim: 146.89, red: 587.55 UM TTTSOLUTION 1: 24 420(sub) 45(all), cF( 1,12) 8.37 8.39 8.36 90.34 89.93 90.07 pr: 146.89, r: 587.55 UM TTTSOLUTION 2: 25 320(sub) 45(all), hP(12, 9) 5.92 5.92 14.49 90.27 90.00 119.96 pr: 439.80, r: 439.80 UM TTTSOLUTION 3: 26 340(sub) 44(all), tI(18, 7) 13.20 13.23 8.39 89.88 90.11 90.33 pr: 732.99, r: 1465.98 UM TTTSOLUTION 4: 27 317(sub) 44(all), aP(44, 0) 10.25 11.84 13.19 103.07 97.22 106.67 pr: 1462.10, r: 1462.10 UM TTTSOLUTION 5: 28 307(sub) 43(all), mI(27, 2) 19.62 5.89 20.51 90.33 99.85 89.87 pr: 1166.98, r: 2333.96 UM TTTSOLUTION 6: 29 342(sub) 42(all), tI(15, 7) 8.38 8.39 16.67 90.03 89.80 90.19 pr: 585.92, r: 1171.83 UM TTTSOLUTION 7: 30 412(sub) 41(all), hR( 9, 8) 5.91 5.93 28.99 89.88 90.20 120.01 pr: 293.11, r: 879.34 Peak table: 500(sub) 48(all) Best cell: 420 indexed, Niggli cF( 1,12): 8.37 8.39 8.36 90.34 89.93 90.07 prim: 146.89, red: 587.55 Make subset: 0.00023 Make T-vectors: 1.47093 Make unit cell: 0.92515 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 46 obs out of 48 (total:48,skipped:0) (95.83%) UB - matrix: -0.069378 0.034907 0.050156 ( 0.000253 0.000223 0.000195 ) -0.016223 -0.103813 0.063266 ( 0.000309 0.000272 0.000238 ) 0.153765 0.098708 0.122507 ( 0.000470 0.000415 0.000363 ) M - matrix: 0.028720 0.014440 0.014331 ( 0.000149 0.000087 0.000085 ) 0.014440 0.021739 0.007275 ( 0.000087 0.000101 0.000070 ) 0.014331 0.007275 0.021526 ( 0.000085 0.000070 0.000096 ) unit cell: 5.910(16) 5.895(14) 5.916(15) 90.3(2) 119.8(3) 119.9(3) V = 146.0(6) UB fit with 46 obs out of 48 (total:48,skipped:0) (95.83%) UB - matrix: -0.069376 0.034908 0.050157 ( 0.000253 0.000223 0.000195 ) -0.016221 -0.103810 0.063267 ( 0.000307 0.000271 0.000237 ) 0.153768 0.098713 0.122508 ( 0.000473 0.000417 0.000365 ) M - matrix: 0.028721 0.014441 0.014332 ( 0.000150 0.000088 0.000085 ) 0.014441 0.021739 0.007276 ( 0.000088 0.000101 0.000071 ) 0.014332 0.007276 0.021527 ( 0.000085 0.000071 0.000096 ) unit cell: 5.910(16) 5.895(14) 5.916(15) 90.3(2) 119.8(3) 119.9(3) V = 146.0(6) UB fit with 46 obs out of 48 (total:48,skipped:0) (95.83%) UB - matrix: -0.069376 0.034909 0.050157 ( 0.000253 0.000223 0.000195 ) -0.016221 -0.103810 0.063267 ( 0.000307 0.000271 0.000237 ) 0.153769 0.098713 0.122508 ( 0.000473 0.000418 0.000365 ) M - matrix: 0.028721 0.014441 0.014332 ( 0.000150 0.000088 0.000085 ) 0.014441 0.021739 0.007276 ( 0.000088 0.000101 0.000071 ) 0.014332 0.007276 0.021527 ( 0.000085 0.000071 0.000096 ) unit cell: 5.910(16) 5.895(14) 5.916(15) 90.3(2) 119.8(3) 119.9(3) V = 146.0(6) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 46 obs out of 48 (total:48,skipped:0) (95.83%) UB - matrix: -0.069378 0.034907 0.050156 ( 0.000253 0.000223 0.000195 ) -0.016223 -0.103813 0.063266 ( 0.000309 0.000272 0.000238 ) 0.153765 0.098708 0.122507 ( 0.000470 0.000415 0.000363 ) M - matrix: 0.028720 0.014440 0.014331 ( 0.000149 0.000087 0.000085 ) 0.014440 0.021739 0.007275 ( 0.000087 0.000101 0.000070 ) 0.014331 0.007275 0.021526 ( 0.000085 0.000070 0.000096 ) unit cell: 5.910(16) 5.895(14) 5.916(15) 90.3(2) 119.8(3) 119.9(3) V = 146.0(6) No constraint UB - matrix: -0.007665 0.077165 -0.034762 ( 0.000067 0.000088 0.000126 ) -0.083459 -0.012107 -0.008046 ( 0.000060 0.000079 0.000113 ) -0.012067 0.033674 0.076885 ( 0.000087 0.000115 0.000165 ) M - matrix: 0.007170 0.000013 0.000010 ( 0.000010 0.000009 0.000012 ) 0.000013 0.007235 0.000004 ( 0.000009 0.000016 0.000015 ) 0.000010 0.000004 0.007184 ( 0.000012 0.000015 0.000027 ) Constraint UB - matrix: -0.007665 0.077165 -0.034762 ( 0.000067 0.000088 0.000126 ) -0.083459 -0.012107 -0.008046 ( 0.000060 0.000079 0.000113 ) -0.012067 0.033674 0.076885 ( 0.000087 0.000115 0.000165 ) M - matrix: 0.007193 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007193 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007193 ( 0.000000 0.000000 0.000005 ) UB fit with 45 obs out of 48 (total:48,skipped:0) (93.75%) unit cell: 8.377(6) 8.339(10) 8.368(14) 90.03(12) 90.08(9) 90.10(8) V = 585(1) unit cell: 8.361(3) 8.361(3) 8.361(3) 90.0 90.0 90.0 V = 584.6(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 19 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:08:07 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:08:07 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:08:07 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.007665 0.077165 -0.034762 ( 0.000067 0.000088 0.000126 ) -0.083459 -0.012107 -0.008046 ( 0.000060 0.000079 0.000113 ) -0.012067 0.033674 0.076885 ( 0.000087 0.000115 0.000165 ) M - matrix: 0.007170 0.000013 0.000010 ( 0.000010 0.000009 0.000012 ) 0.000013 0.007235 0.000004 ( 0.000009 0.000016 0.000015 ) 0.000010 0.000004 0.007184 ( 0.000012 0.000015 0.000027 ) unit cell: 8.377(6) 8.339(10) 8.368(14) 90.03(12) 90.08(9) 90.10(8) V = 585(1) unit cell: 8.361(3) 8.361(3) 8.361(3) 90.0 90.0 90.0 V = 584.6(3) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 1 0.866 0.866 1.4 0.0 0 0.000 323.1 All: 2 1.304 0.866 1.2 0.0 0 0.000 483.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 2 1.304 0.866 1.2 0.0 0 0.000 483.5 All: 2 1.304 0.866 1.2 0.0 0 0.000 483.5 To 0.9 Ang: 1 1.304 1.304 0.9 0.0 0 0.000 801.5 To 1.0 Ang: 1 1.304 1.304 0.9 0.0 0 0.000 801.5 User settings: From 1000.000 to 0.600 Ang: 2 1.304 0.866 1.2 0.0 0 0.000 483.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 2 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:08:07 2018) ******************************************************************************************************* Average 2D mosaicity: 1.280 1.396 - obtained from 81 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:08:08 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): 400.00 e1: 1.28, e2: 1.40, e3: 1.34, 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 -0.007679 0.076972 -0.034823 -0.083613 -0.011928 -0.007927 -0.012089 0.033605 0.076947 UM S -7.6790612E-003 7.6972376E-002 -3.4822513E-002 -8.3613474E-002 -1.1927787E-002 -7.9269741E-003 -1.2088881E-002 3.3605108E-002 7.6947240E-002 "strategy, constraint" direct lattice (a, b, c) = (8.361, 8.361, 8.361), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 31.11:(9,9) (128,9) (256,9) (384,10) (500,12) (502,256) (500,500) (384,502) (256,503) (128,503) (11,503) (6,256) for theta -30.95:(12,12) (128,10) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,502) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 31.11 -77.00 -120.00 -45.00 64.00 109.00 --- 400.00 1 runs, 109.00 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 -77.00 -120.00 1.00 55.00 54.00 --- 400.00 1 runs, 54.00 deg TIME PREDICTION INFO: suggested exposure time: 44.94, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:08:11 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: 116 peaks in the peak location table 116 peak locations are merged to 53 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 53 unindexed peaks to the CrysAlis peak table (53 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:08:11 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 1522253291! 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: 1 361(sub) 51(all), cF( 1,12) 8.38 8.40 8.32 90.24 89.99 89.88 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 2 253(sub) 51(all), hP(12, 9) 5.91 5.93 14.51 90.41 89.79 119.86 pr: 441.49, r: 441.49 Peak table: 500(sub) 53(all) Best cell: 361 indexed, Niggli cF( 1,12): 8.38 8.40 8.32 90.24 89.99 89.88 prim: 146.33, red: 585.31 UM TTTSOLUTION 1: 3 361(sub) 51(all), cF( 1,12) 8.38 8.40 8.32 90.24 89.99 89.88 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 4 253(sub) 51(all), hP(12, 9) 5.91 5.93 14.51 90.41 89.79 119.86 pr: 441.49, r: 441.49 UM TTTSOLUTION 3: 5 294(sub) 46(all), tI(15, 7) 8.38 8.45 16.65 89.86 90.12 90.33 pr: 590.00, r: 1180.01 UM TTTSOLUTION 4: 6 263(sub) 46(all), mI(27, 2) 14.43 5.92 17.81 90.23 105.95 90.28 pr: 731.22, r: 1462.44 UM TTTSOLUTION 5: 7 256(sub) 45(all), mC(39, 2) 19.67 5.91 17.85 89.83 96.16 89.72 pr: 1032.01, r: 2064.01 UM TTTSOLUTION 6: 8 257(sub) 43(all), mC(14, 2) 10.25 17.76 10.27 89.39 109.50 89.99 pr: 881.24, r: 1762.48 UM TTTSOLUTION 7: 9 361(sub) 40(all), hR( 9, 8) 5.91 5.92 29.04 90.00 90.38 119.99 pr: 293.32, r: 879.97 Peak table: 500(sub) 53(all) Best cell: 361 indexed, Niggli cF( 1,12): 8.38 8.40 8.32 90.24 89.99 89.88 prim: 146.33, red: 585.31 UM TTTSOLUTION 1: 10 361(sub) 51(all), cF( 1,12) 8.38 8.40 8.32 90.24 89.99 89.88 pr: 146.33, r: 585.31 UM TTTSOLUTION 2: 11 294(sub) 46(all), tI(15, 7) 8.38 8.45 16.65 89.86 90.12 90.33 pr: 590.00, r: 1180.01 UM TTTSOLUTION 3: 12 263(sub) 46(all), mI(27, 2) 14.43 5.92 17.81 90.23 105.95 90.28 pr: 731.22, r: 1462.44 UM TTTSOLUTION 4: 13 280(sub) 43(all), hP(12, 9) 5.91 5.91 14.52 90.20 90.19 119.94 pr: 439.53, r: 439.53 UM TTTSOLUTION 5: 14 257(sub) 43(all), mC(14, 2) 10.25 17.76 10.27 89.39 109.50 89.99 pr: 881.24, r: 1762.48 UM TTTSOLUTION 6: 15 361(sub) 40(all), hR( 9, 8) 5.91 5.92 29.04 90.00 90.38 119.99 pr: 293.32, r: 879.97 Peak table: 500(sub) 53(all) Best cell: 361 indexed, Niggli cF( 1,12): 8.38 8.40 8.32 90.24 89.99 89.88 prim: 146.33, red: 585.31 UM TTTSOLUTION 1: 16 413(sub) 51(all), cF( 1,12) 8.35 8.39 8.38 90.10 89.92 90.01 pr: 146.64, r: 586.57 UM TTTSOLUTION 2: 17 294(sub) 46(all), tI(15, 7) 8.38 8.45 16.65 89.86 90.12 90.33 pr: 590.00, r: 1180.01 UM TTTSOLUTION 3: 18 361(sub) 40(all), hR( 9, 8) 5.91 5.92 29.04 90.00 90.38 119.99 pr: 293.32, r: 879.97 Peak table: 500(sub) 53(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.35 8.39 8.38 90.10 89.92 90.01 prim: 146.64, red: 586.57 UM TTTSOLUTION 1: 19 413(sub) 51(all), cF( 1,12) 8.35 8.39 8.38 90.10 89.92 90.01 pr: 146.64, r: 586.57 UM TTTSOLUTION 2: 20 294(sub) 46(all), tI(15, 7) 8.38 8.45 16.65 89.86 90.12 90.33 pr: 590.00, r: 1180.01 UM TTTSOLUTION 3: 21 361(sub) 40(all), hR( 9, 8) 5.91 5.92 29.04 90.00 90.38 119.99 pr: 293.32, r: 879.97 Peak table: 500(sub) 53(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.35 8.39 8.38 90.10 89.92 90.01 prim: 146.64, red: 586.57 UM TTTSOLUTION 1: 22 413(sub) 51(all), cF( 1,12) 8.35 8.39 8.38 90.10 89.92 90.01 pr: 146.64, r: 586.57 UM TTTSOLUTION 2: 23 294(sub) 46(all), tI(15, 7) 8.38 8.45 16.65 89.86 90.12 90.33 pr: 590.00, r: 1180.01 UM TTTSOLUTION 3: 24 361(sub) 40(all), hR( 9, 8) 5.91 5.92 29.04 90.00 90.38 119.99 pr: 293.32, r: 879.97 Peak table: 500(sub) 53(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.35 8.39 8.38 90.10 89.92 90.01 prim: 146.64, red: 586.57 UM TTTSOLUTION 1: 25 413(sub) 51(all), cF( 1,12) 8.35 8.39 8.38 90.10 89.92 90.01 pr: 146.64, r: 586.57 UM TTTSOLUTION 2: 26 372(sub) 51(all), hP(12, 9) 5.90 5.91 14.47 90.05 89.97 119.69 pr: 438.57, r: 438.57 UM TTTSOLUTION 3: 27 315(sub) 51(all), oP(32, 3) 5.92 10.27 14.48 90.00 89.95 89.59 pr: 879.98, r: 879.98 UM TTTSOLUTION 4: 28 342(sub) 49(all), tI(18, 7) 13.26 13.18 8.39 89.82 90.14 90.16 pr: 732.39, r: 1464.78 UM TTTSOLUTION 5: 29 313(sub) 49(all), aP(31, 0) 10.24 10.27 13.22 82.28 75.02 79.99 pr: 1316.45, r: 1316.45 UM TTTSOLUTION 6: 30 294(sub) 46(all), tI(15, 7) 8.38 8.45 16.65 89.86 90.12 90.33 pr: 590.00, r: 1180.01 UM TTTSOLUTION 7: 31 361(sub) 40(all), hR( 9, 8) 5.91 5.92 29.04 90.00 90.38 119.99 pr: 293.32, r: 879.97 Peak table: 500(sub) 53(all) Best cell: 413 indexed, Niggli cF( 1,12): 8.35 8.39 8.38 90.10 89.92 90.01 prim: 146.64, red: 586.57 Make subset: 0.00023 Make T-vectors: 3.15313 Make unit cell: 1.74594 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 52 obs out of 53 (total:53,skipped:0) (98.11%) UB - matrix: -0.034866 0.069319 -0.050210 ( 0.000213 0.000248 0.000194 ) 0.103719 0.016200 -0.063277 ( 0.000240 0.000279 0.000219 ) -0.098664 -0.153749 -0.122529 ( 0.000363 0.000422 0.000331 ) M - matrix: 0.021708 0.014433 0.007277 ( 0.000089 0.000077 0.000063 ) 0.014433 0.028706 0.014333 ( 0.000077 0.000135 0.000077 ) 0.007277 0.014333 0.021538 ( 0.000063 0.000077 0.000088 ) unit cell: 5.900(13) 5.913(15) 5.915(14) 119.8(3) 90.28(19) 120.0(2) V = 146.1(5) UB fit with 52 obs out of 53 (total:53,skipped:0) (98.11%) UB - matrix: -0.034867 0.069317 -0.050210 ( 0.000213 0.000248 0.000194 ) 0.103717 0.016198 -0.063277 ( 0.000239 0.000278 0.000218 ) -0.098667 -0.153752 -0.122530 ( 0.000365 0.000424 0.000332 ) M - matrix: 0.021708 0.014433 0.007277 ( 0.000089 0.000078 0.000063 ) 0.014433 0.028707 0.014334 ( 0.000078 0.000135 0.000077 ) 0.007277 0.014334 0.021539 ( 0.000063 0.000077 0.000088 ) unit cell: 5.900(13) 5.913(15) 5.915(14) 119.8(3) 90.28(19) 120.0(2) V = 146.1(5) UB fit with 52 obs out of 53 (total:53,skipped:0) (98.11%) UB - matrix: -0.034867 0.069317 -0.050210 ( 0.000213 0.000248 0.000194 ) 0.103717 0.016198 -0.063277 ( 0.000239 0.000278 0.000218 ) -0.098667 -0.153752 -0.122530 ( 0.000365 0.000424 0.000332 ) M - matrix: 0.021708 0.014433 0.007277 ( 0.000089 0.000078 0.000063 ) 0.014433 0.028707 0.014334 ( 0.000078 0.000135 0.000077 ) 0.007277 0.014334 0.021539 ( 0.000063 0.000077 0.000088 ) unit cell: 5.900(13) 5.913(15) 5.915(14) 119.8(3) 90.28(19) 120.0(2) V = 146.1(5) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 52 obs out of 53 (total:53,skipped:0) (98.11%) UB - matrix: -0.034866 0.069319 -0.050210 ( 0.000213 0.000248 0.000194 ) 0.103719 0.016200 -0.063277 ( 0.000240 0.000279 0.000219 ) -0.098664 -0.153749 -0.122529 ( 0.000363 0.000422 0.000331 ) M - matrix: 0.021708 0.014433 0.007277 ( 0.000089 0.000077 0.000063 ) 0.014433 0.028706 0.014333 ( 0.000077 0.000135 0.000077 ) 0.007277 0.014333 0.021538 ( 0.000063 0.000077 0.000088 ) unit cell: 5.900(13) 5.913(15) 5.915(14) 119.8(3) 90.28(19) 120.0(2) V = 146.1(5) UM TTT INFO: Different cell selected after lattice reduction - mI(10) instead of cF(1)! No constraint UB - matrix: -0.042342 0.026990 0.077193 ( 0.000142 0.000130 0.000086 ) -0.091568 -0.075398 -0.012112 ( 0.000141 0.000129 0.000085 ) 0.064679 -0.088749 0.033625 ( 0.000218 0.000199 0.000131 ) M - matrix: 0.014361 0.000021 0.000015 ( 0.000040 0.000029 0.000018 ) 0.000021 0.014290 0.000013 ( 0.000029 0.000041 0.000018 ) 0.000015 0.000013 0.007236 ( 0.000018 0.000018 0.000016 ) Constraint UB - matrix: -0.042342 0.026990 0.077193 ( 0.000142 0.000130 0.000086 ) -0.091568 -0.075398 -0.012112 ( 0.000141 0.000129 0.000085 ) 0.064679 -0.088749 0.033625 ( 0.000218 0.000199 0.000131 ) M - matrix: 0.014366 0.000000 0.000011 ( 0.000030 0.000000 0.000022 ) 0.000000 0.014311 0.000000 ( 0.000000 0.000040 0.000000 ) 0.000011 0.000000 0.007221 ( 0.000022 0.000000 0.000029 ) UB fit with 52 obs out of 53 (total:53,skipped:0) (98.11%) unit cell: 5.919(8) 5.934(9) 8.338(10) 90.07(11) 90.09(10) 90.08(11) V = 292.8(7) unit cell: 5.918(6) 5.929(8) 8.346(17) 90.0 90.06(13) 90.0 V = 292.8(8) 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\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:08:16 2018) ******************************************************************************************************* Bravais lattice type: I ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:08:16 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:08:16 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.042342 0.026990 0.077193 ( 0.000142 0.000130 0.000086 ) -0.091568 -0.075398 -0.012112 ( 0.000141 0.000129 0.000085 ) 0.064679 -0.088749 0.033625 ( 0.000218 0.000199 0.000131 ) M - matrix: 0.014361 0.000021 0.000015 ( 0.000040 0.000029 0.000018 ) 0.000021 0.014290 0.000013 ( 0.000029 0.000041 0.000018 ) 0.000015 0.000013 0.007236 ( 0.000018 0.000018 0.000016 ) unit cell: 5.919(8) 5.934(9) 8.338(10) 90.07(11) 90.09(10) 90.08(11) V = 292.8(7) unit cell: 5.918(6) 5.929(8) 8.346(17) 90.0 90.06(13) 90.0 V = 292.8(8) Lattice type P used 2 of 6 peaks identified as strong 3D profiles Average 3D mosaicity: 0.955 1.404 1.558 - 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 1.172 1.172 59.7 100.0 1 59.691 0.2 1 0.960 0.960 11.9 100.0 1 11.897 4.8 1 0.685 0.685 1.2 0.0 0 0.000 458.1 1 0.645 0.645 68.0 100.0 1 67.994 0.1 1 0.598 0.598 15.9 100.0 1 15.857 2.7 1 0.586 0.586 0.8 0.0 0 0.000 1045.3 All: 6 1.172 0.586 26.2 66.7 4 38.860 1.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.172 1.172 59.7 100.0 1 59.691 0.2 2 1.172 0.960 35.8 100.0 2 35.794 0.5 3 1.172 0.685 24.3 66.7 2 35.794 1.1 4 1.172 0.645 35.2 75.0 3 46.527 0.5 5 1.172 0.598 31.3 80.0 4 38.860 0.7 6 1.172 0.586 26.2 66.7 4 38.860 1.0 All: 6 1.172 0.586 26.2 66.7 4 38.860 1.0 To 0.9 Ang: 2 1.172 0.960 35.8 100.0 2 35.794 0.5 To 1.0 Ang: 1 1.172 1.172 59.7 100.0 1 59.691 0.2 User settings: From 1000.000 to 0.600 Ang: 4 1.172 0.645 35.2 75.0 3 46.527 0.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:08:16 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: I 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: 0.96, e2: 1.40, e3: 1.56, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.042342 0.027052 0.077169 -0.091568 -0.075263 -0.012047 0.064679 -0.088844 0.033702 UM S -4.2342062E-002 2.7051894E-002 7.7169484E-002 -9.1568298E-002 -7.5263461E-002 -1.2046606E-002 6.4678915E-002 -8.8843700E-002 3.3702445E-002 "strategy, constraint" direct lattice (a, b, c) = (5.919, 5.934, 8.338), (alpha, beta, gamma) = (90.000, 90.087, 90.000) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (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 746/747, possible completeness: 99.87% # 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 30.79 -77.00 -150.00 -45.00 63.00 108.00 --- 1.00 2 O 0.00 -30.64 178.00 -60.00 -118.00 -55.00 63.00 --- 1.00 3 O 0.00 -30.64 -178.00 -150.00 -119.00 -57.00 62.00 --- 1.00 4 O 0.00 -30.64 -178.00 -30.00 -119.00 -57.00 62.00 --- 1.00 5 O 0.00 30.79 19.00 -150.00 -10.00 111.00 121.00 --- 1.00 5 runs, 416.00 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 -178.00 -150.00 -99.00 -65.00 34.00 --- 1.00 2 O 0.00 -30.64 -178.00 -30.00 -86.00 -60.00 26.00 --- 1.00 3 O 0.00 30.79 19.00 -150.00 3.00 103.00 100.00 --- 1.00 4 O 0.00 30.79 -77.00 -150.00 -17.00 62.00 79.00 --- 1.00 4 runs, 239.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.60 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:08:18 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 123 peaks in the peak location table 123 peak locations are merged to 55 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 55 unindexed peaks to the CrysAlis peak table (55 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:08:19 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 1522253299! 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: 1 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 2 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 3 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 4 243(sub) 51(all), aP(44, 0) 10.22 10.31 15.65 90.43 96.18 99.76 pr: 1615.42, r: 1615.42 UM TTTSOLUTION 5: 5 262(sub) 49(all), oI(42, 4) 5.92 8.37 29.61 90.00 90.01 90.11 pr: 733.00, r: 1466.00 UM TTTSOLUTION 6: 6 245(sub) 41(all), mC(39, 2) 19.65 5.90 10.26 90.32 100.11 89.80 pr: 585.48, r: 1170.97 UM TTTSOLUTION 7: 7 282(sub) 35(all), hR( 9, 8) 5.91 5.93 29.20 90.64 90.10 119.90 pr: 295.47, r: 886.42 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTTSOLUTION 1: 8 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 9 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 10 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 11 243(sub) 51(all), aP(44, 0) 10.22 10.31 15.65 90.43 96.18 99.76 pr: 1615.42, r: 1615.42 UM TTTSOLUTION 5: 12 262(sub) 49(all), oI(42, 4) 5.92 8.37 29.61 90.00 90.01 90.11 pr: 733.00, r: 1466.00 UM TTTSOLUTION 6: 13 245(sub) 41(all), mC(39, 2) 19.65 5.90 10.26 90.32 100.11 89.80 pr: 585.48, r: 1170.97 UM TTTSOLUTION 7: 14 282(sub) 35(all), hR( 9, 8) 5.91 5.93 29.20 90.64 90.10 119.90 pr: 295.47, r: 886.42 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTTSOLUTION 1: 15 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 16 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 17 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 18 243(sub) 51(all), aP(44, 0) 10.22 10.31 15.65 90.43 96.18 99.76 pr: 1615.42, r: 1615.42 UM TTTSOLUTION 5: 19 262(sub) 49(all), oI(42, 4) 5.92 8.37 29.61 90.00 90.01 90.11 pr: 733.00, r: 1466.00 UM TTTSOLUTION 6: 20 245(sub) 41(all), mC(39, 2) 19.65 5.90 10.26 90.32 100.11 89.80 pr: 585.48, r: 1170.97 UM TTTSOLUTION 7: 21 282(sub) 35(all), hR( 9, 8) 5.91 5.93 29.20 90.64 90.10 119.90 pr: 295.47, r: 886.42 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTTSOLUTION 1: 22 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 23 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 24 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 25 243(sub) 51(all), aP(44, 0) 10.22 10.31 15.65 90.43 96.18 99.76 pr: 1615.42, r: 1615.42 UM TTTSOLUTION 5: 26 262(sub) 49(all), oI(42, 4) 5.92 8.37 29.61 90.00 90.01 90.11 pr: 733.00, r: 1466.00 UM TTTSOLUTION 6: 27 245(sub) 41(all), mC(39, 2) 19.65 5.90 10.26 90.32 100.11 89.80 pr: 585.48, r: 1170.97 UM TTTSOLUTION 7: 28 282(sub) 35(all), hR( 9, 8) 5.91 5.93 29.20 90.64 90.10 119.90 pr: 295.47, r: 886.42 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 29 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 30 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 31 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 32 240(sub) 51(all), aP(31, 0) 10.23 10.25 11.90 73.58 89.73 80.50 pr: 1179.34, r: 1179.34 UM TTTSOLUTION 5: 33 243(sub) 51(all), aP(44, 0) 10.22 10.31 15.65 90.43 96.18 99.76 pr: 1615.42, r: 1615.42 UM TTTSOLUTION 6: 34 248(sub) 50(all), tI(18, 7) 13.22 13.24 8.41 89.19 90.37 90.39 pr: 735.89, r: 1471.78 UM TTTSOLUTION 7: 35 329(sub) 45(all), hR( 9, 8) 5.94 5.90 28.92 90.15 90.19 120.27 pr: 291.72, r: 875.17 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTTSOLUTION 1: 36 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 37 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 38 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 39 243(sub) 51(all), aP(44, 0) 10.22 10.31 15.65 90.43 96.18 99.76 pr: 1615.42, r: 1615.42 UM TTTSOLUTION 5: 40 248(sub) 50(all), tI(18, 7) 13.22 13.24 8.41 89.19 90.37 90.39 pr: 735.89, r: 1471.78 UM TTTSOLUTION 6: 41 329(sub) 45(all), hR( 9, 8) 5.94 5.90 28.92 90.15 90.19 120.27 pr: 291.72, r: 875.17 UM TTTSOLUTION 7: 42 262(sub) 44(all), hR( 4, 8) 15.63 15.69 14.50 89.93 89.86 119.98 pr: 1026.10, r: 3078.29 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 43 338(sub) 53(all), cF( 1,12) 8.36 8.40 8.36 90.00 89.90 89.69 pr: 146.75, r: 586.99 UM TTTSOLUTION 2: 44 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 45 237(sub) 51(all), oP(32, 3) 5.90 10.20 14.49 89.94 89.99 89.26 pr: 871.48, r: 871.48 UM TTTSOLUTION 4: 46 267(sub) 51(all), aP(31, 0) 10.24 10.28 13.20 82.72 75.24 80.47 pr: 1320.22, r: 1320.22 UM TTTSOLUTION 5: 47 274(sub) 50(all), tI(18, 7) 13.22 13.25 8.42 89.25 90.38 90.27 pr: 736.98, r: 1473.97 UM TTTSOLUTION 6: 48 249(sub) 49(all), mC(39, 2) 19.63 5.92 20.52 89.97 99.92 89.67 pr: 1174.88, r: 2349.76 UM TTTSOLUTION 7: 49 329(sub) 45(all), hR( 9, 8) 5.94 5.90 28.92 90.15 90.19 120.27 pr: 291.72, r: 875.17 Peak table: 500(sub) 55(all) Best cell: 338 indexed, Niggli cF( 1,12): 8.36 8.40 8.36 90.00 89.90 89.69 prim: 146.75, red: 586.99 UM TTTSOLUTION 1: 50 372(sub) 53(all), cF( 1,12) 8.40 8.38 8.34 90.25 89.93 90.31 pr: 146.80, r: 587.21 UM TTTSOLUTION 2: 51 265(sub) 53(all), hP(12, 9) 5.91 5.92 14.47 90.23 89.78 119.77 pr: 439.40, r: 439.40 UM TTTSOLUTION 3: 52 267(sub) 51(all), aP(31, 0) 10.24 10.28 13.20 82.72 75.24 80.47 pr: 1320.22, r: 1320.22 UM TTTSOLUTION 4: 53 318(sub) 50(all), tI(18, 7) 13.28 13.24 8.35 89.79 90.21 90.13 pr: 733.87, r: 1467.74 UM TTTSOLUTION 5: 54 270(sub) 48(all), hR( 4, 8) 15.68 15.75 14.45 90.08 89.85 119.61 pr: 1034.27, r: 3102.81 UM TTTSOLUTION 6: 55 274(sub) 48(all), tI(15, 7) 8.35 8.42 16.78 89.28 89.84 89.80 pr: 589.98, r: 1179.95 UM TTTSOLUTION 7: 56 280(sub) 48(all), mI(27, 2) 16.78 8.36 18.74 90.36 116.71 89.65 pr: 1173.83, r: 2347.65 Peak table: 500(sub) 55(all) Best cell: 372 indexed, Niggli cF( 1,12): 8.40 8.38 8.34 90.25 89.93 90.31 prim: 146.80, red: 587.21 UM TTTSOLUTION 1: 57 372(sub) 53(all), cF( 1,12) 8.40 8.38 8.34 90.25 89.93 90.31 pr: 146.80, r: 587.21 UM TTTSOLUTION 2: 58 295(sub) 52(all), hP(12, 9) 5.92 5.93 14.47 90.14 90.21 119.83 pr: 440.61, r: 440.61 UM TTTSOLUTION 3: 59 267(sub) 51(all), aP(31, 0) 10.24 10.28 13.20 82.72 75.24 80.47 pr: 1320.22, r: 1320.22 UM TTTSOLUTION 4: 60 318(sub) 50(all), tI(18, 7) 13.28 13.24 8.35 89.79 90.21 90.13 pr: 733.87, r: 1467.74 UM TTTSOLUTION 5: 61 329(sub) 48(all), hR( 9, 8) 5.92 5.93 29.01 90.06 90.34 119.94 pr: 294.07, r: 882.20 UM TTTSOLUTION 6: 62 270(sub) 48(all), hR( 4, 8) 15.68 15.75 14.45 90.08 89.85 119.61 pr: 1034.27, r: 3102.81 UM TTTSOLUTION 7: 63 274(sub) 48(all), tI(15, 7) 8.35 8.42 16.78 89.28 89.84 89.80 pr: 589.98, r: 1179.95 Peak table: 500(sub) 55(all) Best cell: 372 indexed, Niggli cF( 1,12): 8.40 8.38 8.34 90.25 89.93 90.31 prim: 146.80, red: 587.21 UM TTTSOLUTION 1: 64 372(sub) 53(all), cF( 1,12) 8.40 8.38 8.34 90.25 89.93 90.31 pr: 146.80, r: 587.21 UM TTTSOLUTION 2: 65 295(sub) 52(all), hP(12, 9) 5.92 5.93 14.47 90.14 90.21 119.83 pr: 440.61, r: 440.61 UM TTTSOLUTION 3: 66 265(sub) 51(all), aP(31, 0) 10.23 10.24 11.89 73.47 89.78 80.43 pr: 1176.26, r: 1176.26 UM TTTSOLUTION 4: 67 267(sub) 51(all), aP(31, 0) 10.24 10.28 13.20 82.72 75.24 80.47 pr: 1320.22, r: 1320.22 UM TTTSOLUTION 5: 68 318(sub) 50(all), tI(18, 7) 13.28 13.24 8.35 89.79 90.21 90.13 pr: 733.87, r: 1467.74 UM TTTSOLUTION 6: 69 329(sub) 48(all), hR( 9, 8) 5.92 5.93 29.01 90.06 90.34 119.94 pr: 294.07, r: 882.20 UM TTTSOLUTION 7: 70 270(sub) 48(all), hR( 4, 8) 15.68 15.75 14.45 90.08 89.85 119.61 pr: 1034.27, r: 3102.81 Peak table: 500(sub) 55(all) Best cell: 372 indexed, Niggli cF( 1,12): 8.40 8.38 8.34 90.25 89.93 90.31 prim: 146.80, red: 587.21 UM TTTSOLUTION 1: 71 372(sub) 53(all), cF( 1,12) 8.40 8.38 8.34 90.25 89.93 90.31 pr: 146.80, r: 587.21 UM TTTSOLUTION 2: 72 295(sub) 52(all), hP(12, 9) 5.92 5.93 14.47 90.14 90.21 119.83 pr: 440.61, r: 440.61 UM TTTSOLUTION 3: 73 265(sub) 51(all), aP(31, 0) 10.23 10.24 11.89 73.47 89.78 80.43 pr: 1176.26, r: 1176.26 UM TTTSOLUTION 4: 74 267(sub) 51(all), aP(31, 0) 10.24 10.28 13.20 82.72 75.24 80.47 pr: 1320.22, r: 1320.22 UM TTTSOLUTION 5: 75 318(sub) 50(all), tI(18, 7) 13.28 13.24 8.35 89.79 90.21 90.13 pr: 733.87, r: 1467.74 UM TTTSOLUTION 6: 76 329(sub) 48(all), hR( 9, 8) 5.92 5.93 29.01 90.06 90.34 119.94 pr: 294.07, r: 882.20 UM TTTSOLUTION 7: 77 270(sub) 48(all), hR( 4, 8) 15.68 15.75 14.45 90.08 89.85 119.61 pr: 1034.27, r: 3102.81 Peak table: 500(sub) 55(all) Best cell: 372 indexed, Niggli cF( 1,12): 8.40 8.38 8.34 90.25 89.93 90.31 prim: 146.80, red: 587.21 Make subset: 0.00066 Make T-vectors: 2.82254 Make unit cell: 2.00861 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%) UB - matrix: -0.015425 -0.119602 -0.050152 ( 0.000117 0.000108 0.000207 ) -0.167147 -0.079534 -0.063203 ( 0.000169 0.000156 0.000299 ) -0.024120 0.031092 -0.122388 ( 0.000165 0.000153 0.000293 ) M - matrix: 0.028758 0.014389 0.014290 ( 0.000057 0.000033 0.000056 ) 0.014389 0.021597 0.007220 ( 0.000033 0.000037 0.000042 ) 0.014290 0.007220 0.021489 ( 0.000056 0.000042 0.000084 ) unit cell: 5.898(8) 5.911(8) 5.913(13) 90.28(14) 119.72(18) 119.93(14) V = 146.2(4) UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%) UB - matrix: -0.015425 -0.119602 -0.050152 ( 0.000117 0.000108 0.000207 ) -0.167147 -0.079534 -0.063203 ( 0.000169 0.000156 0.000299 ) -0.024120 0.031092 -0.122388 ( 0.000165 0.000153 0.000293 ) M - matrix: 0.028758 0.014389 0.014290 ( 0.000057 0.000033 0.000056 ) 0.014389 0.021597 0.007220 ( 0.000033 0.000037 0.000042 ) 0.014290 0.007220 0.021489 ( 0.000056 0.000042 0.000084 ) unit cell: 5.898(8) 5.911(8) 5.913(13) 90.28(14) 119.72(18) 119.93(14) V = 146.2(4) UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%) UB - matrix: -0.015425 -0.119602 -0.050152 ( 0.000117 0.000108 0.000207 ) -0.167147 -0.079534 -0.063203 ( 0.000169 0.000156 0.000299 ) -0.024120 0.031092 -0.122388 ( 0.000165 0.000153 0.000293 ) M - matrix: 0.028758 0.014389 0.014290 ( 0.000057 0.000033 0.000056 ) 0.014389 0.021597 0.007220 ( 0.000033 0.000037 0.000042 ) 0.014290 0.007220 0.021489 ( 0.000056 0.000042 0.000084 ) unit cell: 5.898(8) 5.911(8) 5.913(13) 90.28(14) 119.72(18) 119.93(14) V = 146.2(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%) UB - matrix: -0.015425 -0.119602 -0.050152 ( 0.000117 0.000108 0.000207 ) -0.167147 -0.079534 -0.063203 ( 0.000169 0.000156 0.000299 ) -0.024120 0.031092 -0.122388 ( 0.000165 0.000153 0.000293 ) M - matrix: 0.028758 0.014389 0.014290 ( 0.000057 0.000033 0.000056 ) 0.014389 0.021597 0.007220 ( 0.000033 0.000037 0.000042 ) 0.014290 0.007220 0.021489 ( 0.000056 0.000042 0.000084 ) unit cell: 5.898(8) 5.911(8) 5.913(13) 90.28(14) 119.72(18) 119.93(14) V = 146.2(4) No constraint UB - matrix: -0.077144 0.007691 0.034758 ( 0.000078 0.000052 0.000113 ) 0.012094 0.083452 0.008071 ( 0.000071 0.000047 0.000103 ) -0.033706 0.011989 -0.076794 ( 0.000109 0.000072 0.000158 ) M - matrix: 0.007234 0.000012 0.000005 ( 0.000014 0.000008 0.000014 ) 0.000012 0.007167 0.000020 ( 0.000008 0.000008 0.000011 ) 0.000005 0.000020 0.007171 ( 0.000014 0.000011 0.000026 ) Constraint UB - matrix: -0.077144 0.007691 0.034758 ( 0.000078 0.000052 0.000113 ) 0.012094 0.083452 0.008071 ( 0.000071 0.000047 0.000103 ) -0.033706 0.011989 -0.076794 ( 0.000109 0.000072 0.000158 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000004 ) UB fit with 53 obs out of 55 (total:55,skipped:0) (96.36%) unit cell: 8.340(9) 8.378(5) 8.376(14) 90.16(8) 90.04(11) 90.09(7) V = 585(1) unit cell: 8.365(2) 8.365(2) 8.365(2) 90.0 90.0 90.0 V = 585.3(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 21 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:08:24 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:08:24 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:08:24 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.077144 0.007691 0.034758 ( 0.000078 0.000052 0.000113 ) 0.012094 0.083452 0.008071 ( 0.000071 0.000047 0.000103 ) -0.033706 0.011989 -0.076794 ( 0.000109 0.000072 0.000158 ) M - matrix: 0.007234 0.000012 0.000005 ( 0.000014 0.000008 0.000014 ) 0.000012 0.007167 0.000020 ( 0.000008 0.000008 0.000011 ) 0.000005 0.000020 0.007171 ( 0.000014 0.000011 0.000026 ) unit cell: 8.340(9) 8.378(5) 8.376(14) 90.16(8) 90.04(11) 90.09(7) V = 585(1) unit cell: 8.365(2) 8.365(2) 8.365(2) 90.0 90.0 90.0 V = 585.3(3) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 1 0.866 0.866 1.4 0.0 0 0.000 323.1 All: 2 1.304 0.866 1.2 0.0 0 0.000 483.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 2 1.304 0.866 1.2 0.0 0 0.000 483.5 All: 2 1.304 0.866 1.2 0.0 0 0.000 483.5 To 0.9 Ang: 1 1.304 1.304 0.9 0.0 0 0.000 801.5 To 1.0 Ang: 1 1.304 1.304 0.9 0.0 0 0.000 801.5 User settings: From 1000.000 to 0.600 Ang: 2 1.304 0.866 1.2 0.0 0 0.000 483.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 2 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:08:24 2018) ******************************************************************************************************* Average 2D mosaicity: 1.345 1.483 - obtained from 96 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:08:24 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): 400.00 e1: 1.35, e2: 1.48, e3: 1.41, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.076913 0.007830 0.034833 0.012058 0.083567 0.007839 -0.033605 0.012064 -0.076912 UM S -7.6913279E-002 7.8304656E-003 3.4833352E-002 1.2058186E-002 8.3567210E-002 7.8391668E-003 -3.3604743E-002 1.2063838E-002 -7.6912392E-002 "strategy, constraint" direct lattice (a, b, c) = (8.365, 8.365, 8.365), (alpha, beta, gamma) = (90.000, 90.000, 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: 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 31.11 -77.00 -120.00 -45.00 64.00 109.00 --- 400.00 1 runs, 109.00 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 -77.00 -120.00 1.00 55.00 54.00 --- 400.00 1 runs, 54.00 deg TIME PREDICTION INFO: suggested exposure time: 45.06, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:08:25 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 130 peaks in the peak location table 130 peak locations are merged to 58 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 58 unindexed peaks to the CrysAlis peak table (58 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:08:25 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522253305! 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: 1 380(sub) 56(all), cF( 1,12) 8.34 8.37 8.38 90.39 90.01 90.16 pr: 146.40, r: 585.59 UM TTTSOLUTION 2: 2 328(sub) 57(all), tP(11, 6) 5.91 5.95 8.39 89.60 89.77 89.79 pr: 294.96, r: 294.96 UM TTTSOLUTION 3: 3 290(sub) 56(all), hP(12, 9) 5.91 5.92 14.49 90.24 89.73 119.95 pr: 439.44, r: 439.44 Peak table: 500(sub) 58(all) Best cell: 380 indexed, Niggli cF( 1,12): 8.34 8.37 8.38 90.39 90.01 90.16 prim: 146.40, red: 585.59 UM TTTSOLUTION 1: 4 380(sub) 56(all), cF( 1,12) 8.34 8.37 8.38 90.39 90.01 90.16 pr: 146.40, r: 585.59 UM TTTSOLUTION 2: 5 290(sub) 56(all), hP(12, 9) 5.91 5.92 14.49 90.24 89.73 119.95 pr: 439.44, r: 439.44 UM TTTSOLUTION 3: 6 280(sub) 56(all), tI(18, 7) 13.23 13.27 8.36 89.69 90.17 90.46 pr: 734.04, r: 1468.09 UM TTTSOLUTION 4: 7 341(sub) 49(all), hR( 9, 8) 5.90 5.93 28.95 89.94 90.04 120.07 pr: 292.34, r: 877.01 UM TTTSOLUTION 5: 8 288(sub) 48(all), oC(23, 4) 11.78 16.71 5.94 89.79 90.13 89.86 pr: 584.77, r: 1169.54 Peak table: 500(sub) 58(all) Best cell: 380 indexed, Niggli cF( 1,12): 8.34 8.37 8.38 90.39 90.01 90.16 prim: 146.40, red: 585.59 UM TTTSOLUTION 1: 9 380(sub) 56(all), cF( 1,12) 8.34 8.37 8.38 90.39 90.01 90.16 pr: 146.40, r: 585.59 UM TTTSOLUTION 2: 10 290(sub) 56(all), hP(12, 9) 5.91 5.92 14.49 90.24 89.73 119.95 pr: 439.44, r: 439.44 UM TTTSOLUTION 3: 11 280(sub) 56(all), tI(18, 7) 13.23 13.27 8.36 89.69 90.17 90.46 pr: 734.04, r: 1468.09 UM TTTSOLUTION 4: 12 341(sub) 49(all), hR( 9, 8) 5.90 5.93 28.95 89.94 90.04 120.07 pr: 292.34, r: 877.01 UM TTTSOLUTION 5: 13 288(sub) 48(all), oC(23, 4) 11.78 16.71 5.94 89.79 90.13 89.86 pr: 584.77, r: 1169.54 Peak table: 500(sub) 58(all) Best cell: 380 indexed, Niggli cF( 1,12): 8.34 8.37 8.38 90.39 90.01 90.16 prim: 146.40, red: 585.59 UM TTTSOLUTION 1: 14 430(sub) 56(all), cF( 1,12) 8.37 8.39 8.35 89.86 89.87 89.69 pr: 146.69, r: 586.76 UM TTTSOLUTION 2: 15 341(sub) 49(all), hR( 9, 8) 5.90 5.93 28.95 89.94 90.04 120.07 pr: 292.34, r: 877.01 Peak table: 500(sub) 58(all) Best cell: 430 indexed, Niggli cF( 1,12): 8.37 8.39 8.35 89.86 89.87 89.69 prim: 146.69, red: 586.76 UM TTTSOLUTION 1: 16 430(sub) 56(all), cF( 1,12) 8.37 8.39 8.35 89.86 89.87 89.69 pr: 146.69, r: 586.76 UM TTTSOLUTION 2: 17 303(sub) 56(all), hP(12, 9) 5.92 5.92 14.48 90.14 90.17 119.94 pr: 439.37, r: 439.37 UM TTTSOLUTION 3: 18 341(sub) 49(all), hR( 9, 8) 5.90 5.93 28.95 89.94 90.04 120.07 pr: 292.34, r: 877.01 UM TTTSOLUTION 4: 19 304(sub) 48(all), mC(39, 2) 19.59 5.93 10.23 89.94 100.11 89.90 pr: 585.10, r: 1170.21 Peak table: 500(sub) 58(all) Best cell: 430 indexed, Niggli cF( 1,12): 8.37 8.39 8.35 89.86 89.87 89.69 prim: 146.69, red: 586.76 UM TTTSOLUTION 1: 20 430(sub) 56(all), cF( 1,12) 8.37 8.39 8.35 89.86 89.87 89.69 pr: 146.69, r: 586.76 UM TTTSOLUTION 2: 21 303(sub) 56(all), hP(12, 9) 5.92 5.92 14.48 90.14 90.17 119.94 pr: 439.37, r: 439.37 UM TTTSOLUTION 3: 22 304(sub) 48(all), mC(39, 2) 19.59 5.93 10.23 89.94 100.11 89.90 pr: 585.10, r: 1170.21 UM TTTSOLUTION 4: 23 385(sub) 36(all), hR( 9, 8) 5.94 5.92 28.98 89.81 90.27 120.13 pr: 293.63, r: 880.88 Peak table: 500(sub) 58(all) Best cell: 430 indexed, Niggli cF( 1,12): 8.37 8.39 8.35 89.86 89.87 89.69 prim: 146.69, red: 586.76 UM TTTSOLUTION 1: 24 430(sub) 56(all), cF( 1,12) 8.37 8.39 8.35 89.86 89.87 89.69 pr: 146.69, r: 586.76 UM TTTSOLUTION 2: 25 303(sub) 56(all), hP(12, 9) 5.92 5.92 14.48 90.14 90.17 119.94 pr: 439.37, r: 439.37 UM TTTSOLUTION 3: 26 304(sub) 48(all), mC(39, 2) 19.59 5.93 10.23 89.94 100.11 89.90 pr: 585.10, r: 1170.21 UM TTTSOLUTION 4: 27 385(sub) 36(all), hR( 9, 8) 5.94 5.92 28.98 89.81 90.27 120.13 pr: 293.63, r: 880.88 Peak table: 500(sub) 58(all) Best cell: 430 indexed, Niggli cF( 1,12): 8.37 8.39 8.35 89.86 89.87 89.69 prim: 146.69, red: 586.76 Make subset: 0.00024 Make T-vectors: 3.83713 Make unit cell: 2.46640 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 57 obs out of 58 (total:58,skipped:0) (98.28%) UB - matrix: 0.104145 -0.069475 -0.050092 ( 0.000118 0.000283 0.000227 ) -0.087482 -0.016503 -0.063080 ( 0.000105 0.000252 0.000202 ) -0.055108 0.153361 -0.122324 ( 0.000136 0.000326 0.000261 ) M - matrix: 0.021536 -0.014243 0.007043 ( 0.000034 0.000047 0.000038 ) -0.014243 0.028619 -0.014239 ( 0.000047 0.000108 0.000062 ) 0.007043 -0.014239 0.021451 ( 0.000038 0.000062 0.000072 ) unit cell: 5.901(11) 5.910(12) 5.918(11) 60.0(2) 89.83(15) 60.1(2) V = 146.4(5) UB fit with 57 obs out of 58 (total:58,skipped:0) (98.28%) UB - matrix: 0.104145 -0.069473 -0.050093 ( 0.000119 0.000285 0.000228 ) -0.087482 -0.016499 -0.063082 ( 0.000105 0.000250 0.000200 ) -0.055108 0.153367 -0.122327 ( 0.000135 0.000324 0.000259 ) M - matrix: 0.021536 -0.014244 0.007043 ( 0.000034 0.000047 0.000038 ) -0.014244 0.028620 -0.014240 ( 0.000047 0.000107 0.000062 ) 0.007043 -0.014240 0.021452 ( 0.000038 0.000062 0.000072 ) unit cell: 5.901(11) 5.910(12) 5.918(11) 60.0(2) 89.82(15) 60.1(2) V = 146.4(5) UB fit with 57 obs out of 58 (total:58,skipped:0) (98.28%) UB - matrix: 0.104145 -0.069473 -0.050093 ( 0.000119 0.000285 0.000228 ) -0.087482 -0.016499 -0.063082 ( 0.000105 0.000250 0.000200 ) -0.055108 0.153367 -0.122327 ( 0.000135 0.000324 0.000259 ) M - matrix: 0.021536 -0.014244 0.007043 ( 0.000034 0.000047 0.000038 ) -0.014244 0.028620 -0.014240 ( 0.000047 0.000107 0.000062 ) 0.007043 -0.014240 0.021452 ( 0.000038 0.000062 0.000072 ) unit cell: 5.901(11) 5.910(12) 5.918(11) 60.0(2) 89.82(15) 60.1(2) V = 146.4(5) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 57 obs out of 58 (total:58,skipped:0) (98.28%) UB - matrix: 0.104145 -0.069475 -0.050092 ( 0.000118 0.000283 0.000227 ) -0.087482 -0.016503 -0.063080 ( 0.000105 0.000252 0.000202 ) -0.055108 0.153361 -0.122324 ( 0.000136 0.000326 0.000261 ) M - matrix: 0.021536 -0.014243 0.007043 ( 0.000034 0.000047 0.000038 ) -0.014243 0.028619 -0.014239 ( 0.000047 0.000108 0.000062 ) 0.007043 -0.014239 0.021451 ( 0.000038 0.000062 0.000072 ) unit cell: 5.901(11) 5.910(12) 5.918(11) 60.0(2) 89.83(15) 60.1(2) V = 146.4(5) No constraint UB - matrix: -0.077071 0.007730 0.034845 ( 0.000078 0.000052 0.000111 ) 0.012170 0.083487 0.008210 ( 0.000075 0.000050 0.000107 ) -0.033692 0.011994 -0.076784 ( 0.000101 0.000067 0.000144 ) M - matrix: 0.007223 0.000016 0.000001 ( 0.000014 0.000008 0.000013 ) 0.000016 0.007174 0.000034 ( 0.000008 0.000008 0.000011 ) 0.000001 0.000034 0.007177 ( 0.000013 0.000011 0.000023 ) Constraint UB - matrix: -0.077071 0.007730 0.034845 ( 0.000078 0.000052 0.000111 ) 0.012170 0.083487 0.008210 ( 0.000075 0.000050 0.000107 ) -0.033692 0.011994 -0.076784 ( 0.000101 0.000067 0.000144 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000005 ) UB fit with 56 obs out of 58 (total:58,skipped:0) (96.55%) unit cell: 8.346(9) 8.375(5) 8.372(13) 90.27(8) 90.01(10) 90.13(7) V = 585(1) unit cell: 8.364(3) 8.364(3) 8.364(3) 90.0 90.0 90.0 V = 585.2(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 21 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:08:32 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:08:32 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:08:32 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.077071 0.007730 0.034845 ( 0.000078 0.000052 0.000111 ) 0.012170 0.083487 0.008210 ( 0.000075 0.000050 0.000107 ) -0.033692 0.011994 -0.076784 ( 0.000101 0.000067 0.000144 ) M - matrix: 0.007223 0.000016 0.000001 ( 0.000014 0.000008 0.000013 ) 0.000016 0.007174 0.000034 ( 0.000008 0.000008 0.000011 ) 0.000001 0.000034 0.007177 ( 0.000013 0.000011 0.000023 ) unit cell: 8.346(9) 8.375(5) 8.372(13) 90.27(8) 90.01(10) 90.13(7) V = 585(1) unit cell: 8.364(3) 8.364(3) 8.364(3) 90.0 90.0 90.0 V = 585.2(3) Lattice type P used 2 of 10 peaks identified as strong 3D profiles Average 3D mosaicity: 0.955 1.403 1.550 - obtained from 2 reflection(s) AUTO INFO: 10 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 1.305 1.305 0.9 0.0 0 0.000 801.5 1 1.172 1.172 59.7 100.0 1 59.691 0.2 1 0.959 0.959 11.9 100.0 1 11.897 4.8 1 0.867 0.867 1.4 0.0 0 0.000 323.1 1 0.845 0.845 1.9 0.0 0 0.000 190.7 1 0.685 0.685 1.2 0.0 0 0.000 458.1 1 0.645 0.645 68.5 100.0 1 68.543 0.1 1 0.614 0.614 0.4 0.0 0 0.000 3671.1 1 0.598 0.598 15.9 100.0 1 15.857 2.7 1 0.585 0.585 0.8 0.0 0 0.000 1045.3 All: 10 1.305 0.585 16.3 40.0 4 38.997 2.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 2 1.305 1.172 30.3 50.0 1 59.691 0.7 3 1.305 0.959 24.2 66.7 2 35.794 1.2 4 1.305 0.867 18.5 50.0 2 35.794 2.0 5 1.305 0.845 15.2 40.0 2 35.794 2.9 6 1.305 0.685 12.8 33.3 2 35.794 4.1 7 1.305 0.645 20.8 42.9 3 46.710 1.6 8 1.305 0.614 18.3 37.5 3 46.710 2.0 9 1.305 0.598 18.0 44.4 4 38.997 2.1 10 1.305 0.585 16.3 40.0 4 38.997 2.5 All: 10 1.305 0.585 16.3 40.0 4 38.997 2.5 To 0.9 Ang: 3 1.305 0.959 24.2 66.7 2 35.794 1.2 To 1.0 Ang: 2 1.305 1.172 30.3 50.0 1 59.691 0.7 User settings: From 1000.000 to 0.600 Ang: 8 1.305 0.614 18.3 37.5 3 46.710 2.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// VISIBLE RANGE (I/SIG>2): #refl 8, #ranges: 1, res limit: 0.61 TOTAL RANGE: #refl 8, #ranges: 1, res limit: 0.61 CHEMICAL FORMULA (Z number considered) C39 H39 f000: 273 ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:08:33 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): 2.03 e1: 0.96, e2: 1.40, e3: 1.55, 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 -0.076901 0.007912 0.034857 0.012143 0.083563 0.007822 -0.033618 0.012084 -0.076910 UM S -7.6900797E-002 7.9120689E-003 3.4856637E-002 1.2142712E-002 8.3562533E-002 7.8215147E-003 -3.3617563E-002 1.2083903E-002 -7.6910060E-002 "strategy, constraint" direct lattice (a, b, c) = (8.364, 8.364, 8.364), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 30.79 -77.00 60.00 -45.00 63.00 108.00 --- 2.03 1 runs, 108.00 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 -77.00 60.00 -21.00 35.00 56.00 --- 2.03 1 runs, 56.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:08:34 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= -30.79 ka= 69.87 ph= 90.00 AUTO INFO: 136 peaks in the peak location table 136 peak locations are merged to 62 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 62 unindexed peaks to the CrysAlis peak table (62 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:08:34 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 1522253314! 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: 1 357(sub) 60(all), cF( 1,12) 8.38 8.39 8.34 90.14 90.00 89.83 pr: 146.48, r: 585.92 UM TTTSOLUTION 2: 2 255(sub) 59(all), mC(37, 2) 19.64 5.93 10.23 90.04 99.70 89.54 pr: 586.72, r: 1173.44 UM TTTSOLUTION 3: 3 302(sub) 58(all), oI(42, 4) 5.91 8.33 17.75 90.21 90.06 90.42 pr: 436.91, r: 873.82 UM TTTSOLUTION 4: 4 262(sub) 56(all), mC(27, 2) 18.72 8.35 16.81 89.95 116.38 89.96 pr: 1176.26, r: 2352.52 UM TTTSOLUTION 5: 5 257(sub) 55(all), mC(29, 2) 10.24 17.76 10.27 89.72 109.69 89.98 pr: 879.55, r: 1759.10 UM TTTSOLUTION 6: 6 301(sub) 36(all), hR( 9, 8) 5.91 5.93 28.85 89.70 90.44 120.06 pr: 291.89, r: 875.67 Peak table: 500(sub) 62(all) Best cell: 357 indexed, Niggli cF( 1,12): 8.38 8.39 8.34 90.14 90.00 89.83 prim: 146.48, red: 585.92 UM TTTSOLUTION 1: 7 357(sub) 60(all), cF( 1,12) 8.38 8.39 8.34 90.14 90.00 89.83 pr: 146.48, r: 585.92 UM TTTSOLUTION 2: 8 302(sub) 58(all), oI(42, 4) 5.91 8.33 17.75 90.21 90.06 90.42 pr: 436.91, r: 873.82 UM TTTSOLUTION 3: 9 262(sub) 58(all), oI(42, 4) 5.88 8.36 29.59 89.99 90.02 90.06 pr: 727.64, r: 1455.28 UM TTTSOLUTION 4: 10 262(sub) 56(all), mC(27, 2) 18.72 8.35 16.81 89.95 116.38 89.96 pr: 1176.26, r: 2352.52 UM TTTSOLUTION 5: 11 257(sub) 55(all), mC(29, 2) 10.24 17.76 10.27 89.72 109.69 89.98 pr: 879.55, r: 1759.10 UM TTTSOLUTION 6: 12 276(sub) 53(all), mC(27, 2) 18.70 8.34 17.72 89.83 108.41 89.93 pr: 1310.31, r: 2620.63 UM TTTSOLUTION 7: 13 271(sub) 52(all), mC(39, 2) 19.57 5.91 17.73 89.97 95.76 89.87 pr: 1020.56, r: 2041.12 Peak table: 500(sub) 62(all) Best cell: 357 indexed, Niggli cF( 1,12): 8.38 8.39 8.34 90.14 90.00 89.83 prim: 146.48, red: 585.92 UM TTTSOLUTION 1: 14 395(sub) 60(all), cF( 1,12) 8.38 8.34 8.38 90.13 90.33 90.23 pr: 146.45, r: 585.81 UM TTTSOLUTION 2: 15 302(sub) 58(all), oI(42, 4) 5.91 8.33 17.75 90.21 90.06 90.42 pr: 436.91, r: 873.82 UM TTTSOLUTION 3: 16 355(sub) 55(all), hR( 9, 8) 5.91 5.92 28.97 90.18 90.06 119.72 pr: 293.16, r: 879.49 Peak table: 500(sub) 62(all) Best cell: 395 indexed, Niggli cF( 1,12): 8.38 8.34 8.38 90.13 90.33 90.23 prim: 146.45, red: 585.81 UM TTTSOLUTION 1: 17 395(sub) 60(all), cF( 1,12) 8.38 8.34 8.38 90.13 90.33 90.23 pr: 146.45, r: 585.81 UM TTTSOLUTION 2: 18 344(sub) 60(all), tI(15, 7) 8.34 8.39 16.76 89.82 90.02 90.15 pr: 586.36, r: 1172.73 UM TTTSOLUTION 3: 19 350(sub) 58(all), oI(42, 4) 5.92 8.39 17.73 90.29 90.32 89.82 pr: 440.38, r: 880.77 UM TTTSOLUTION 4: 20 355(sub) 55(all), hR( 9, 8) 5.91 5.92 28.97 90.18 90.06 119.72 pr: 293.16, r: 879.49 Peak table: 500(sub) 62(all) Best cell: 395 indexed, Niggli cF( 1,12): 8.38 8.34 8.38 90.13 90.33 90.23 prim: 146.45, red: 585.81 UM TTTSOLUTION 1: 21 395(sub) 60(all), cF( 1,12) 8.38 8.34 8.38 90.13 90.33 90.23 pr: 146.45, r: 585.81 UM TTTSOLUTION 2: 22 344(sub) 60(all), tI(15, 7) 8.34 8.39 16.76 89.82 90.02 90.15 pr: 586.36, r: 1172.73 UM TTTSOLUTION 3: 23 350(sub) 58(all), oI(42, 4) 5.92 8.39 17.73 90.29 90.32 89.82 pr: 440.38, r: 880.77 UM TTTSOLUTION 4: 24 355(sub) 55(all), hR( 9, 8) 5.91 5.92 28.97 90.18 90.06 119.72 pr: 293.16, r: 879.49 Peak table: 500(sub) 62(all) Best cell: 395 indexed, Niggli cF( 1,12): 8.38 8.34 8.38 90.13 90.33 90.23 prim: 146.45, red: 585.81 UM TTTSOLUTION 1: 25 395(sub) 60(all), cF( 1,12) 8.38 8.34 8.38 90.13 90.33 90.23 pr: 146.45, r: 585.81 UM TTTSOLUTION 2: 26 344(sub) 60(all), tI(15, 7) 8.34 8.39 16.76 89.82 90.02 90.15 pr: 586.36, r: 1172.73 UM TTTSOLUTION 3: 27 350(sub) 58(all), oI(42, 4) 5.92 8.39 17.73 90.29 90.32 89.82 pr: 440.38, r: 880.77 UM TTTSOLUTION 4: 28 355(sub) 55(all), hR( 9, 8) 5.91 5.92 28.97 90.18 90.06 119.72 pr: 293.16, r: 879.49 Peak table: 500(sub) 62(all) Best cell: 395 indexed, Niggli cF( 1,12): 8.38 8.34 8.38 90.13 90.33 90.23 prim: 146.45, red: 585.81 Make subset: 0.00023 Make T-vectors: 2.94545 Make unit cell: 1.46438 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 61 obs out of 62 (total:62,skipped:0) (98.39%) UB - matrix: -0.050185 -0.104096 0.119516 ( 0.000213 0.000108 0.000109 ) -0.063239 0.087491 0.079505 ( 0.000183 0.000092 0.000094 ) -0.122379 0.055141 -0.031074 ( 0.000259 0.000131 0.000133 ) M - matrix: 0.021494 -0.007057 -0.007223 ( 0.000071 0.000036 0.000035 ) -0.007057 0.021531 -0.007199 ( 0.000036 0.000031 0.000022 ) -0.007223 -0.007199 0.021571 ( 0.000035 0.000022 0.000031 ) unit cell: 5.913(11) 5.905(5) 5.916(7) 60.07(11) 60.01(16) 60.29(14) V = 146.4(4) UB fit with 61 obs out of 62 (total:62,skipped:0) (98.39%) UB - matrix: -0.050185 -0.104096 0.119515 ( 0.000213 0.000108 0.000109 ) -0.063239 0.087491 0.079505 ( 0.000183 0.000092 0.000094 ) -0.122379 0.055141 -0.031074 ( 0.000260 0.000131 0.000133 ) M - matrix: 0.021494 -0.007057 -0.007223 ( 0.000071 0.000036 0.000035 ) -0.007057 0.021531 -0.007199 ( 0.000036 0.000031 0.000022 ) -0.007223 -0.007199 0.021571 ( 0.000035 0.000022 0.000031 ) unit cell: 5.913(11) 5.905(5) 5.916(7) 60.07(11) 60.01(16) 60.29(14) V = 146.4(4) UB fit with 61 obs out of 62 (total:62,skipped:0) (98.39%) UB - matrix: -0.050185 -0.104096 0.119515 ( 0.000213 0.000108 0.000109 ) -0.063239 0.087491 0.079505 ( 0.000183 0.000092 0.000094 ) -0.122379 0.055141 -0.031074 ( 0.000260 0.000131 0.000133 ) M - matrix: 0.021494 -0.007057 -0.007223 ( 0.000071 0.000036 0.000035 ) -0.007057 0.021531 -0.007199 ( 0.000036 0.000031 0.000022 ) -0.007223 -0.007199 0.021571 ( 0.000035 0.000022 0.000031 ) unit cell: 5.913(11) 5.905(5) 5.916(7) 60.07(11) 60.01(16) 60.29(14) V = 146.4(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 61 obs out of 62 (total:62,skipped:0) (98.39%) UB - matrix: -0.050185 -0.104096 0.119516 ( 0.000213 0.000108 0.000109 ) -0.063239 0.087491 0.079505 ( 0.000183 0.000092 0.000094 ) -0.122379 0.055141 -0.031074 ( 0.000259 0.000131 0.000133 ) M - matrix: 0.021494 -0.007057 -0.007223 ( 0.000071 0.000036 0.000035 ) -0.007057 0.021531 -0.007199 ( 0.000036 0.000031 0.000022 ) -0.007223 -0.007199 0.021571 ( 0.000035 0.000022 0.000031 ) unit cell: 5.913(11) 5.905(5) 5.916(7) 60.07(11) 60.01(16) 60.29(14) V = 146.4(4) No constraint UB - matrix: -0.077090 0.034761 -0.007742 ( 0.000072 0.000103 0.000047 ) 0.012127 0.008094 -0.083488 ( 0.000066 0.000093 0.000042 ) -0.033655 -0.076824 -0.012048 ( 0.000103 0.000147 0.000067 ) M - matrix: 0.007223 0.000004 -0.000010 ( 0.000013 0.000013 0.000007 ) 0.000004 0.007176 -0.000019 ( 0.000013 0.000024 0.000010 ) -0.000010 -0.000019 0.007175 ( 0.000007 0.000010 0.000007 ) Constraint UB - matrix: -0.077090 0.034761 -0.007742 ( 0.000072 0.000103 0.000047 ) 0.012127 0.008094 -0.083488 ( 0.000066 0.000093 0.000042 ) -0.033655 -0.076824 -0.012048 ( 0.000103 0.000147 0.000067 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000004 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000004 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000004 ) UB fit with 60 obs out of 62 (total:62,skipped:0) (96.77%) unit cell: 8.346(9) 8.373(13) 8.374(5) 89.85(7) 89.92(6) 90.03(10) V = 585(1) unit cell: 8.364(2) 8.364(2) 8.364(2) 90.0 90.0 90.0 V = 585.2(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 22 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:08:39 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:08:39 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:08:39 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.077090 0.034761 -0.007742 ( 0.000072 0.000103 0.000047 ) 0.012127 0.008094 -0.083488 ( 0.000066 0.000093 0.000042 ) -0.033655 -0.076824 -0.012048 ( 0.000103 0.000147 0.000067 ) M - matrix: 0.007223 0.000004 -0.000010 ( 0.000013 0.000013 0.000007 ) 0.000004 0.007176 -0.000019 ( 0.000013 0.000024 0.000010 ) -0.000010 -0.000019 0.007175 ( 0.000007 0.000010 0.000007 ) unit cell: 8.346(9) 8.373(13) 8.374(5) 89.85(7) 89.92(6) 90.03(10) V = 585(1) unit cell: 8.364(2) 8.364(2) 8.364(2) 90.0 90.0 90.0 V = 585.2(3) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 1 0.867 0.867 1.4 0.0 0 0.000 323.1 All: 2 1.304 0.867 1.2 0.0 0 0.000 483.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 2 1.304 0.867 1.2 0.0 0 0.000 483.5 All: 2 1.304 0.867 1.2 0.0 0 0.000 483.5 To 0.9 Ang: 1 1.304 1.304 0.9 0.0 0 0.000 801.5 To 1.0 Ang: 1 1.304 1.304 0.9 0.0 0 0.000 801.5 User settings: From 1000.000 to 0.600 Ang: 2 1.304 0.867 1.2 0.0 0 0.000 483.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 2 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:08:39 2018) ******************************************************************************************************* Average 2D mosaicity: 1.386 1.516 - obtained from 111 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:08:40 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): 400.00 e1: 1.39, e2: 1.52, e3: 1.45, 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 0.034840 -0.007766 0.012101 0.008097 -0.083541 -0.033581 -0.076888 -0.012316 UM S -7.6922229E-002 3.4840042E-002 -7.7655254E-003 1.2100879E-002 8.0965231E-003 -8.3541465E-002 -3.3581254E-002 -7.6888094E-002 -1.2315907E-002 "strategy, constraint" direct lattice (a, b, c) = (8.364, 8.364, 8.364), (alpha, beta, gamma) = (90.000, 90.000, 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: 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 31.11 -77.00 60.00 -45.00 64.00 109.00 --- 400.00 1 runs, 109.00 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 -77.00 60.00 -20.00 35.00 55.00 --- 400.00 1 runs, 55.00 deg TIME PREDICTION INFO: suggested exposure time: 44.20, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:08:56 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: 147 peaks in the peak location table 147 peak locations are merged to 73 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 73 unindexed peaks to the CrysAlis peak table (73 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:08:56 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 1522253336! 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: 1 354(sub) 71(all), cF( 1,12) 8.35 8.41 8.37 89.82 89.97 90.29 pr: 146.96, r: 587.83 UM TTTSOLUTION 2: 2 302(sub) 63(all), hR( 9, 8) 5.91 5.90 28.91 90.07 90.06 120.23 pr: 290.36, r: 871.09 UM TTTSOLUTION 3: 3 287(sub) 60(all), tI(15, 7) 5.91 5.91 25.10 89.59 89.95 90.58 pr: 438.05, r: 876.10 Peak table: 500(sub) 73(all) Best cell: 354 indexed, Niggli cF( 1,12): 8.35 8.41 8.37 89.82 89.97 90.29 prim: 146.96, red: 587.83 UM TTTSOLUTION 1: 4 354(sub) 71(all), cF( 1,12) 8.35 8.41 8.37 89.82 89.97 90.29 pr: 146.96, r: 587.83 UM TTTSOLUTION 2: 5 285(sub) 68(all), tI(18, 7) 13.21 13.19 8.31 89.72 89.83 90.09 pr: 724.35, r: 1448.69 UM TTTSOLUTION 3: 6 264(sub) 65(all), tI(15, 7) 8.30 8.36 16.71 89.91 89.66 90.11 pr: 580.32, r: 1160.63 UM TTTSOLUTION 4: 7 302(sub) 63(all), hR( 9, 8) 5.91 5.90 28.91 90.07 90.06 120.23 pr: 290.36, r: 871.09 UM TTTSOLUTION 5: 8 287(sub) 60(all), tI(15, 7) 5.91 5.91 25.10 89.59 89.95 90.58 pr: 438.05, r: 876.10 Peak table: 500(sub) 73(all) Best cell: 354 indexed, Niggli cF( 1,12): 8.35 8.41 8.37 89.82 89.97 90.29 prim: 146.96, red: 587.83 UM TTTSOLUTION 1: 9 391(sub) 71(all), cF( 1,12) 8.35 8.38 8.36 89.92 89.97 90.08 pr: 146.31, r: 585.26 UM TTTSOLUTION 2: 10 274(sub) 70(all), hP(12, 9) 5.91 5.91 14.48 90.04 89.77 119.92 pr: 438.63, r: 438.63 UM TTTSOLUTION 3: 11 285(sub) 68(all), tI(18, 7) 13.21 13.19 8.31 89.72 89.83 90.09 pr: 724.35, r: 1448.69 UM TTTSOLUTION 4: 12 359(sub) 62(all), hR( 9, 8) 5.92 5.90 28.93 89.86 90.30 119.91 pr: 292.10, r: 876.29 Peak table: 500(sub) 73(all) Best cell: 391 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 89.92 89.97 90.08 prim: 146.31, red: 585.26 UM TTTSOLUTION 1: 13 391(sub) 71(all), cF( 1,12) 8.35 8.38 8.36 89.92 89.97 90.08 pr: 146.31, r: 585.26 UM TTTSOLUTION 2: 14 274(sub) 70(all), hP(12, 9) 5.91 5.91 14.48 90.04 89.77 119.92 pr: 438.63, r: 438.63 UM TTTSOLUTION 3: 15 285(sub) 68(all), tI(18, 7) 13.21 13.19 8.31 89.72 89.83 90.09 pr: 724.35, r: 1448.69 UM TTTSOLUTION 4: 16 359(sub) 62(all), hR( 9, 8) 5.92 5.90 28.93 89.86 90.30 119.91 pr: 292.10, r: 876.29 Peak table: 500(sub) 73(all) Best cell: 391 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 89.92 89.97 90.08 prim: 146.31, red: 585.26 UM TTTSOLUTION 1: 17 391(sub) 71(all), cF( 1,12) 8.35 8.38 8.36 89.92 89.97 90.08 pr: 146.31, r: 585.26 UM TTTSOLUTION 2: 18 274(sub) 70(all), hP(12, 9) 5.91 5.91 14.48 90.04 89.77 119.92 pr: 438.63, r: 438.63 UM TTTSOLUTION 3: 19 285(sub) 68(all), tI(18, 7) 13.21 13.19 8.31 89.72 89.83 90.09 pr: 724.35, r: 1448.69 UM TTTSOLUTION 4: 20 359(sub) 62(all), hR( 9, 8) 5.92 5.90 28.93 89.86 90.30 119.91 pr: 292.10, r: 876.29 Peak table: 500(sub) 73(all) Best cell: 391 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 89.92 89.97 90.08 prim: 146.31, red: 585.26 UM TTTSOLUTION 1: 21 391(sub) 71(all), cF( 1,12) 8.35 8.38 8.36 89.92 89.97 90.08 pr: 146.31, r: 585.26 UM TTTSOLUTION 2: 22 274(sub) 70(all), hP(12, 9) 5.91 5.91 14.48 90.04 89.77 119.92 pr: 438.63, r: 438.63 UM TTTSOLUTION 3: 23 285(sub) 68(all), tI(18, 7) 13.21 13.19 8.31 89.72 89.83 90.09 pr: 724.35, r: 1448.69 UM TTTSOLUTION 4: 24 359(sub) 62(all), hR( 9, 8) 5.92 5.90 28.93 89.86 90.30 119.91 pr: 292.10, r: 876.29 Peak table: 500(sub) 73(all) Best cell: 391 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 89.92 89.97 90.08 prim: 146.31, red: 585.26 Make subset: 0.00022 Make T-vectors: 2.59630 Make unit cell: 1.19406 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%) UB - matrix: -0.049992 -0.015521 -0.119607 ( 0.000189 0.000121 0.000114 ) -0.063299 -0.167021 -0.079552 ( 0.000221 0.000142 0.000133 ) -0.122490 -0.024020 0.031107 ( 0.000199 0.000127 0.000119 ) M - matrix: 0.021510 0.014291 0.007205 ( 0.000059 0.000042 0.000034 ) 0.014291 0.028714 0.014396 ( 0.000042 0.000048 0.000029 ) 0.007205 0.014396 0.021602 ( 0.000034 0.000029 0.000035 ) unit cell: 5.911(9) 5.909(7) 5.914(7) 120.03(13) 90.16(11) 119.77(14) V = 146.3(3) UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%) UB - matrix: -0.049992 -0.015521 -0.119607 ( 0.000189 0.000121 0.000114 ) -0.063299 -0.167021 -0.079552 ( 0.000221 0.000142 0.000133 ) -0.122490 -0.024020 0.031107 ( 0.000199 0.000127 0.000119 ) M - matrix: 0.021510 0.014291 0.007205 ( 0.000059 0.000042 0.000034 ) 0.014291 0.028714 0.014396 ( 0.000042 0.000048 0.000029 ) 0.007205 0.014396 0.021602 ( 0.000034 0.000029 0.000035 ) unit cell: 5.911(9) 5.909(7) 5.914(7) 120.03(13) 90.16(11) 119.77(14) V = 146.3(3) UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%) UB - matrix: -0.049992 -0.015521 -0.119607 ( 0.000189 0.000121 0.000114 ) -0.063299 -0.167021 -0.079552 ( 0.000221 0.000142 0.000133 ) -0.122490 -0.024020 0.031107 ( 0.000199 0.000127 0.000119 ) M - matrix: 0.021510 0.014291 0.007205 ( 0.000059 0.000042 0.000034 ) 0.014291 0.028714 0.014396 ( 0.000042 0.000048 0.000029 ) 0.007205 0.014396 0.021602 ( 0.000034 0.000029 0.000035 ) unit cell: 5.911(9) 5.909(7) 5.914(7) 120.03(13) 90.16(11) 119.77(14) V = 146.3(3) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%) UB - matrix: -0.049992 -0.015521 -0.119607 ( 0.000189 0.000121 0.000114 ) -0.063299 -0.167021 -0.079552 ( 0.000221 0.000142 0.000133 ) -0.122490 -0.024020 0.031107 ( 0.000199 0.000127 0.000119 ) M - matrix: 0.021510 0.014291 0.007205 ( 0.000059 0.000042 0.000034 ) 0.014291 0.028714 0.014396 ( 0.000042 0.000048 0.000029 ) 0.007205 0.014396 0.021602 ( 0.000034 0.000029 0.000035 ) unit cell: 5.911(9) 5.909(7) 5.914(7) 120.03(13) 90.16(11) 119.77(14) V = 146.3(3) No constraint UB - matrix: -0.077072 0.007752 0.034763 ( 0.000086 0.000057 0.000118 ) 0.012067 0.083456 0.008072 ( 0.000076 0.000050 0.000104 ) -0.033687 0.012015 -0.076812 ( 0.000093 0.000061 0.000127 ) M - matrix: 0.007220 0.000005 0.000006 ( 0.000015 0.000008 0.000013 ) 0.000005 0.007169 0.000020 ( 0.000008 0.000009 0.000010 ) 0.000006 0.000020 0.007174 ( 0.000013 0.000010 0.000021 ) Constraint UB - matrix: -0.077072 0.007752 0.034763 ( 0.000086 0.000057 0.000118 ) 0.012067 0.083456 0.008072 ( 0.000076 0.000050 0.000104 ) -0.033687 0.012015 -0.076812 ( 0.000093 0.000061 0.000127 ) M - matrix: 0.007182 0.000000 0.000000 ( 0.000005 0.000000 0.000000 ) 0.000000 0.007182 0.000000 ( 0.000000 0.000005 0.000000 ) 0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000005 ) UB fit with 71 obs out of 73 (total:73,skipped:0) (97.26%) unit cell: 8.347(9) 8.377(5) 8.375(11) 90.16(8) 90.05(10) 90.04(7) V = 586(1) unit cell: 8.366(3) 8.366(3) 8.366(3) 90.0 90.0 90.0 V = 585.6(3) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 28 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:09:00 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:09:00 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:09:00 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.077072 0.007752 0.034763 ( 0.000086 0.000057 0.000118 ) 0.012067 0.083456 0.008072 ( 0.000076 0.000050 0.000104 ) -0.033687 0.012015 -0.076812 ( 0.000093 0.000061 0.000127 ) M - matrix: 0.007220 0.000005 0.000006 ( 0.000015 0.000008 0.000013 ) 0.000005 0.007169 0.000020 ( 0.000008 0.000009 0.000010 ) 0.000006 0.000020 0.007174 ( 0.000013 0.000010 0.000021 ) unit cell: 8.347(9) 8.377(5) 8.375(11) 90.16(8) 90.05(10) 90.04(7) V = 586(1) unit cell: 8.366(3) 8.366(3) 8.366(3) 90.0 90.0 90.0 V = 585.6(3) Lattice type P used 2 of 10 peaks identified as strong 3D profiles Average 3D mosaicity: 0.955 1.404 1.549 - obtained from 2 reflection(s) AUTO INFO: 10 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 1.304 1.304 0.9 0.0 0 0.000 801.5 1 1.172 1.172 59.7 100.0 1 59.696 0.2 1 0.960 0.960 11.9 100.0 1 11.897 4.8 1 0.867 0.867 1.4 0.0 0 0.000 323.1 1 0.845 0.845 1.9 0.0 0 0.000 190.7 1 0.685 0.685 1.2 0.0 0 0.000 458.1 1 0.645 0.645 68.5 100.0 1 68.539 0.1 1 0.615 0.615 0.4 0.0 0 0.000 3671.1 1 0.599 0.599 15.9 100.0 1 15.857 2.7 1 0.586 0.586 0.8 0.0 0 0.000 1045.3 All: 10 1.304 0.586 16.3 40.0 4 38.997 2.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.304 1.304 0.9 0.0 0 0.000 801.5 2 1.304 1.172 30.3 50.0 1 59.696 0.7 3 1.304 0.960 24.2 66.7 2 35.796 1.2 4 1.304 0.867 18.5 50.0 2 35.796 2.0 5 1.304 0.845 15.2 40.0 2 35.796 2.9 6 1.304 0.685 12.8 33.3 2 35.796 4.1 7 1.304 0.645 20.8 42.9 3 46.710 1.6 8 1.304 0.615 18.3 37.5 3 46.710 2.0 9 1.304 0.599 18.0 44.4 4 38.997 2.1 10 1.304 0.586 16.3 40.0 4 38.997 2.5 All: 10 1.304 0.586 16.3 40.0 4 38.997 2.5 To 0.9 Ang: 3 1.304 0.960 24.2 66.7 2 35.796 1.2 To 1.0 Ang: 2 1.304 1.172 30.3 50.0 1 59.696 0.7 User settings: From 1000.000 to 0.600 Ang: 8 1.304 0.615 18.3 37.5 3 46.710 2.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// VISIBLE RANGE (I/SIG>2): #refl 8, #ranges: 1, res limit: 0.61 TOTAL RANGE: #refl 8, #ranges: 1, res limit: 0.61 CHEMICAL FORMULA (Z number considered) C39 H39 f000: 273 ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:09:01 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): 2.03 e1: 0.96, e2: 1.40, e3: 1.55, 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 -0.076897 0.007813 0.034837 0.012039 0.083555 0.007835 -0.033611 0.012053 -0.076895 UM S -7.6897078E-002 7.8134604E-003 3.4836552E-002 1.2039335E-002 8.3555177E-002 7.8347198E-003 -3.3610860E-002 1.2053143E-002 -7.6894915E-002 "strategy, constraint" direct lattice (a, b, c) = (8.366, 8.366, 8.366), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 30.79 -77.00 60.00 -45.00 63.00 108.00 --- 2.03 1 runs, 108.00 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 -77.00 60.00 -21.00 35.00 56.00 --- 2.03 1 runs, 56.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:09:03 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= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 158 peaks in the peak location table 158 peak locations are merged to 78 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 78 unindexed peaks to the CrysAlis peak table (78 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:09:03 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 1522253343! 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 72(sub) 76(all), cF( 1,12) 8.37 8.38 8.35 90.08 89.97 90.10 pr: 146.51, r: 586.05 UM TTTSOLUTION 2: 2 75(sub) 76(all), oP(32, 3) 5.92 8.38 11.82 89.97 89.79 89.91 pr: 585.74, r: 585.74 UM TTTSOLUTION 3: 3 70(sub) 74(all), tI(18, 7) 13.20 13.24 8.38 89.82 89.95 90.12 pr: 731.85, r: 1463.69 UM TTTSOLUTION 4: 4 72(sub) 69(all), hR( 9, 8) 5.92 5.92 28.98 89.99 90.24 120.01 pr: 292.91, r: 878.73 UM TTTSOLUTION 5: 5 65(sub) 67(all), hR( 4, 8) 15.65 15.64 14.49 90.24 89.98 119.95 pr: 1024.81, r: 3074.42 UM TTTSOLUTION 6: 6 72(sub) 61(all), tI(15, 7) 5.92 5.93 25.04 89.92 89.98 90.00 pr: 439.33, r: 878.67 Peak table: 78(sub) 78(all) Best cell: 72 indexed, Niggli cF( 1,12): 8.37 8.38 8.35 90.08 89.97 90.10 prim: 146.51, red: 586.05 UM TTTSOLUTION 1: 7 72(sub) 76(all), cF( 1,12) 8.37 8.38 8.35 90.08 89.97 90.10 pr: 146.51, r: 586.05 UM TTTSOLUTION 2: 8 72(sub) 75(all), tI(15, 7) 8.35 8.38 16.75 89.91 89.97 89.94 pr: 585.96, r: 1171.92 UM TTTSOLUTION 3: 9 70(sub) 74(all), tI(18, 7) 13.20 13.24 8.38 89.82 89.95 90.12 pr: 731.85, r: 1463.69 UM TTTSOLUTION 4: 10 72(sub) 69(all), hR( 9, 8) 5.92 5.92 28.98 89.99 90.24 120.01 pr: 292.91, r: 878.73 UM TTTSOLUTION 5: 11 65(sub) 67(all), hR( 4, 8) 15.65 15.64 14.49 90.24 89.98 119.95 pr: 1024.81, r: 3074.42 UM TTTSOLUTION 6: 12 72(sub) 61(all), tI(15, 7) 5.92 5.93 25.04 89.92 89.98 90.00 pr: 439.33, r: 878.67 Peak table: 78(sub) 78(all) Best cell: 72 indexed, Niggli cF( 1,12): 8.37 8.38 8.35 90.08 89.97 90.10 prim: 146.51, red: 586.05 UM TTTSOLUTION 1: 13 72(sub) 76(all), cF( 1,12) 8.37 8.38 8.35 90.08 89.97 90.10 pr: 146.51, r: 586.05 UM TTTSOLUTION 2: 14 72(sub) 75(all), tI(15, 7) 8.35 8.38 16.75 89.91 89.97 89.94 pr: 585.96, r: 1171.92 UM TTTSOLUTION 3: 15 70(sub) 74(all), tI(18, 7) 13.20 13.24 8.38 89.82 89.95 90.12 pr: 731.85, r: 1463.69 UM TTTSOLUTION 4: 16 72(sub) 69(all), hR( 9, 8) 5.92 5.92 28.98 89.99 90.24 120.01 pr: 292.91, r: 878.73 UM TTTSOLUTION 5: 17 65(sub) 67(all), hR( 4, 8) 15.65 15.64 14.49 90.24 89.98 119.95 pr: 1024.81, r: 3074.42 UM TTTSOLUTION 6: 18 72(sub) 61(all), tI(15, 7) 5.92 5.93 25.04 89.92 89.98 90.00 pr: 439.33, r: 878.67 Peak table: 78(sub) 78(all) Best cell: 72 indexed, Niggli cF( 1,12): 8.37 8.38 8.35 90.08 89.97 90.10 prim: 146.51, red: 586.05 UM TTTSOLUTION 1: 19 72(sub) 76(all), cF( 1,12) 8.37 8.38 8.35 90.08 89.97 90.10 pr: 146.51, r: 586.05 UM TTTSOLUTION 2: 20 72(sub) 75(all), tI(15, 7) 8.35 8.38 16.75 89.91 89.97 89.94 pr: 585.96, r: 1171.92 UM TTTSOLUTION 3: 21 70(sub) 74(all), tI(18, 7) 13.20 13.24 8.38 89.82 89.95 90.12 pr: 731.85, r: 1463.69 UM TTTSOLUTION 4: 22 72(sub) 69(all), hR( 9, 8) 5.92 5.92 28.98 89.99 90.24 120.01 pr: 292.91, r: 878.73 UM TTTSOLUTION 5: 23 65(sub) 67(all), hR( 4, 8) 15.65 15.64 14.49 90.24 89.98 119.95 pr: 1024.81, r: 3074.42 UM TTTSOLUTION 6: 24 72(sub) 61(all), tI(15, 7) 5.92 5.93 25.04 89.92 89.98 90.00 pr: 439.33, r: 878.67 Peak table: 78(sub) 78(all) Best cell: 72 indexed, Niggli cF( 1,12): 8.37 8.38 8.35 90.08 89.97 90.10 prim: 146.51, red: 586.05 Make subset: 0.00001 Make T-vectors: 0.09765 Make unit cell: 0.68582 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 77 obs out of 78 (total:78,skipped:0) (98.72%) UB - matrix: -0.069682 0.034506 0.049931 ( 0.000163 0.000144 0.000128 ) -0.016045 -0.103560 0.063458 ( 0.000178 0.000158 0.000140 ) 0.153594 0.098484 0.122420 ( 0.000236 0.000210 0.000186 ) M - matrix: 0.028704 0.014384 0.014305 ( 0.000076 0.000045 0.000044 ) 0.014384 0.021614 0.007208 ( 0.000045 0.000054 0.000037 ) 0.014305 0.007208 0.021507 ( 0.000044 0.000037 0.000051 ) unit cell: 5.911(10) 5.909(8) 5.916(9) 90.16(12) 119.83(17) 119.97(16) V = 146.4(3) UB fit with 77 obs out of 78 (total:78,skipped:0) (98.72%) UB - matrix: -0.069682 0.034506 0.049932 ( 0.000163 0.000144 0.000128 ) -0.016045 -0.103559 0.063458 ( 0.000178 0.000158 0.000140 ) 0.153594 0.098484 0.122420 ( 0.000236 0.000210 0.000186 ) M - matrix: 0.028704 0.014384 0.014305 ( 0.000076 0.000045 0.000044 ) 0.014384 0.021614 0.007208 ( 0.000045 0.000054 0.000037 ) 0.014305 0.007208 0.021507 ( 0.000044 0.000037 0.000051 ) unit cell: 5.911(10) 5.909(8) 5.916(9) 90.16(12) 119.83(17) 119.97(16) V = 146.4(3) UB fit with 77 obs out of 78 (total:78,skipped:0) (98.72%) UB - matrix: -0.069682 0.034506 0.049932 ( 0.000163 0.000144 0.000128 ) -0.016045 -0.103559 0.063458 ( 0.000178 0.000158 0.000140 ) 0.153594 0.098484 0.122420 ( 0.000236 0.000210 0.000186 ) M - matrix: 0.028704 0.014384 0.014305 ( 0.000076 0.000045 0.000044 ) 0.014384 0.021614 0.007208 ( 0.000045 0.000054 0.000037 ) 0.014305 0.007208 0.021507 ( 0.000044 0.000037 0.000051 ) unit cell: 5.911(10) 5.909(8) 5.916(9) 90.16(12) 119.83(17) 119.97(16) V = 146.4(3) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 77 obs out of 78 (total:78,skipped:0) (98.72%) UB - matrix: -0.069682 0.034506 0.049931 ( 0.000163 0.000144 0.000128 ) -0.016045 -0.103560 0.063458 ( 0.000178 0.000158 0.000140 ) 0.153594 0.098484 0.122420 ( 0.000236 0.000210 0.000186 ) M - matrix: 0.028704 0.014384 0.014305 ( 0.000076 0.000045 0.000044 ) 0.014384 0.021614 0.007208 ( 0.000045 0.000054 0.000037 ) 0.014305 0.007208 0.021507 ( 0.000044 0.000037 0.000051 ) unit cell: 5.911(10) 5.909(8) 5.916(9) 90.16(12) 119.83(17) 119.97(16) V = 146.4(3) No constraint UB - matrix: -0.034865 -0.007721 0.077047 ( 0.000081 0.000045 0.000062 ) -0.008034 -0.083475 -0.012050 ( 0.000078 0.000044 0.000060 ) 0.076809 -0.012017 0.033681 ( 0.000102 0.000057 0.000078 ) M - matrix: 0.007180 0.000017 -0.000002 ( 0.000017 0.000008 0.000010 ) 0.000017 0.007172 0.000006 ( 0.000008 0.000008 0.000007 ) -0.000002 0.000006 0.007216 ( 0.000010 0.000007 0.000011 ) Constraint UB - matrix: -0.034865 -0.007721 0.077047 ( 0.000081 0.000045 0.000062 ) -0.008034 -0.083475 -0.012050 ( 0.000078 0.000044 0.000060 ) 0.076809 -0.012017 0.033681 ( 0.000102 0.000057 0.000078 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000003 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000003 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000003 ) UB fit with 76 obs out of 78 (total:78,skipped:0) (97.44%) unit cell: 8.371(9) 8.376(5) 8.350(7) 90.05(5) 89.98(8) 90.13(6) V = 585.4(9) unit cell: 8.365(2) 8.365(2) 8.365(2) 90.0 90.0 90.0 V = 585.4(2) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 28 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:09:05 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:09:05 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:09:05 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.034865 -0.007721 0.077047 ( 0.000081 0.000045 0.000062 ) -0.008034 -0.083475 -0.012050 ( 0.000078 0.000044 0.000060 ) 0.076809 -0.012017 0.033681 ( 0.000102 0.000057 0.000078 ) M - matrix: 0.007180 0.000017 -0.000002 ( 0.000017 0.000008 0.000010 ) 0.000017 0.007172 0.000006 ( 0.000008 0.000008 0.000007 ) -0.000002 0.000006 0.007216 ( 0.000010 0.000007 0.000011 ) unit cell: 8.371(9) 8.376(5) 8.350(7) 90.05(5) 89.98(8) 90.13(6) V = 585.4(9) unit cell: 8.365(2) 8.365(2) 8.365(2) 90.0 90.0 90.0 V = 585.4(2) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 1 0.867 0.867 1.4 0.0 0 0.000 323.1 All: 2 1.305 0.867 1.2 0.0 0 0.000 483.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 2 1.305 0.867 1.2 0.0 0 0.000 483.5 All: 2 1.305 0.867 1.2 0.0 0 0.000 483.5 To 0.9 Ang: 1 1.305 1.305 0.9 0.0 0 0.000 801.5 To 1.0 Ang: 1 1.305 1.305 0.9 0.0 0 0.000 801.5 User settings: From 1000.000 to 0.600 Ang: 2 1.305 0.867 1.2 0.0 0 0.000 483.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 2 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:09:05 2018) ******************************************************************************************************* Average 2D mosaicity: 1.344 1.462 - obtained from 131 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:09:06 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): 400.00 e1: 1.34, e2: 1.46, e3: 1.40, 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 -0.034888 -0.007649 0.076899 -0.008039 -0.083556 -0.011958 0.076859 -0.012211 0.033656 UM S -3.4888189E-002 -7.6485472E-003 7.6899049E-002 -8.0391289E-003 -8.3555559E-002 -1.1957876E-002 7.6859199E-002 -1.2211393E-002 3.3655537E-002 "strategy, constraint" direct lattice (a, b, c) = (8.365, 8.365, 8.365), (alpha, beta, gamma) = (90.000, 90.000, 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) (6,256) for theta -30.95:(13,13) (128,10) (256,10) (384,10) (503,9) (506,256) (503,503) (384,502) (256,502) (128,502) (15,499) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 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 31.11 -77.00 -120.00 -45.00 64.00 109.00 --- 400.00 1 runs, 109.00 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 -77.00 -120.00 1.00 55.00 54.00 --- 400.00 1 runs, 54.00 deg TIME PREDICTION INFO: suggested exposure time: 44.90, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:09:10 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: 168 peaks in the peak location table 168 peak locations are merged to 83 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 83 unindexed peaks to the CrysAlis peak table (83 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:09:10 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 1522253350! 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 81(sub) 81(all), cF( 1,12) 8.36 8.35 8.38 90.03 90.10 90.02 pr: 146.24, r: 584.96 UM TTTSOLUTION 2: 2 74(sub) 79(all), oC(23, 4) 11.82 16.75 5.91 90.09 90.10 89.96 pr: 585.37, r: 1170.75 UM TTTSOLUTION 3: 3 80(sub) 67(all), hR( 9, 8) 5.91 5.92 28.96 90.07 90.01 120.04 pr: 292.52, r: 877.57 UM TTTSOLUTION 4: 4 80(sub) 64(all), tI(15, 7) 5.91 5.92 25.10 89.94 89.93 89.85 pr: 439.03, r: 878.05 Peak table: 83(sub) 83(all) Best cell: 81 indexed, Niggli cF( 1,12): 8.36 8.35 8.38 90.03 90.10 90.02 prim: 146.24, red: 584.96 UM TTTSOLUTION 1: 5 81(sub) 81(all), cF( 1,12) 8.36 8.35 8.38 90.03 90.10 90.02 pr: 146.24, r: 584.96 UM TTTSOLUTION 2: 6 76(sub) 79(all), tI(15, 7) 8.35 8.36 16.75 89.89 89.94 90.03 pr: 584.92, r: 1169.85 UM TTTSOLUTION 3: 7 75(sub) 75(all), mI(39, 2) 11.85 8.35 18.70 89.97 108.42 89.96 pr: 878.04, r: 1756.09 UM TTTSOLUTION 4: 8 75(sub) 74(all), mI(27, 2) 14.49 5.92 17.74 89.98 105.88 90.18 pr: 731.75, r: 1463.49 UM TTTSOLUTION 5: 9 80(sub) 67(all), hR( 9, 8) 5.91 5.92 28.96 90.07 90.01 120.04 pr: 292.52, r: 877.57 UM TTTSOLUTION 6: 10 80(sub) 64(all), tI(15, 7) 5.91 5.92 25.10 89.94 89.93 89.85 pr: 439.03, r: 878.05 Peak table: 83(sub) 83(all) Best cell: 81 indexed, Niggli cF( 1,12): 8.36 8.35 8.38 90.03 90.10 90.02 prim: 146.24, red: 584.96 UM TTTSOLUTION 1: 11 81(sub) 81(all), cF( 1,12) 8.36 8.35 8.38 90.03 90.10 90.02 pr: 146.24, r: 584.96 UM TTTSOLUTION 2: 12 76(sub) 79(all), tI(15, 7) 8.35 8.36 16.75 89.89 89.94 90.03 pr: 584.92, r: 1169.85 UM TTTSOLUTION 3: 13 80(sub) 76(all), tI(18, 7) 13.21 13.23 8.37 89.91 90.07 90.08 pr: 731.96, r: 1463.92 UM TTTSOLUTION 4: 14 75(sub) 75(all), mI(39, 2) 11.85 8.35 18.70 89.97 108.42 89.96 pr: 878.04, r: 1756.09 UM TTTSOLUTION 5: 15 80(sub) 67(all), hR( 9, 8) 5.91 5.92 28.96 90.07 90.01 120.04 pr: 292.52, r: 877.57 UM TTTSOLUTION 6: 16 80(sub) 64(all), tI(15, 7) 5.91 5.92 25.10 89.94 89.93 89.85 pr: 439.03, r: 878.05 Peak table: 83(sub) 83(all) Best cell: 81 indexed, Niggli cF( 1,12): 8.36 8.35 8.38 90.03 90.10 90.02 prim: 146.24, red: 584.96 UM TTTSOLUTION 1: 17 81(sub) 81(all), cF( 1,12) 8.36 8.35 8.38 90.03 90.10 90.02 pr: 146.24, r: 584.96 UM TTTSOLUTION 2: 18 76(sub) 79(all), tI(15, 7) 8.35 8.36 16.75 89.89 89.94 90.03 pr: 584.92, r: 1169.85 UM TTTSOLUTION 3: 19 80(sub) 76(all), tI(18, 7) 13.21 13.23 8.37 89.91 90.07 90.08 pr: 731.96, r: 1463.92 UM TTTSOLUTION 4: 20 75(sub) 75(all), mI(39, 2) 11.85 8.35 18.70 89.97 108.42 89.96 pr: 878.04, r: 1756.09 UM TTTSOLUTION 5: 21 80(sub) 67(all), hR( 9, 8) 5.91 5.92 28.96 90.07 90.01 120.04 pr: 292.52, r: 877.57 UM TTTSOLUTION 6: 22 80(sub) 64(all), tI(15, 7) 5.91 5.92 25.10 89.94 89.93 89.85 pr: 439.03, r: 878.05 Peak table: 83(sub) 83(all) Best cell: 81 indexed, Niggli cF( 1,12): 8.36 8.35 8.38 90.03 90.10 90.02 prim: 146.24, red: 584.96 Make subset: 0.00001 Make T-vectors: 0.05725 Make unit cell: 0.47303 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 82 obs out of 83 (total:83,skipped:0) (98.80%) UB - matrix: 0.049871 -0.104174 -0.015466 ( 0.000121 0.000074 0.000098 ) 0.063487 0.087506 -0.166936 ( 0.000110 0.000067 0.000088 ) 0.122542 0.055139 -0.024013 ( 0.000142 0.000087 0.000115 ) M - matrix: 0.021534 0.007117 -0.014312 ( 0.000039 0.000021 0.000025 ) 0.007117 0.021550 -0.014321 ( 0.000021 0.000022 0.000018 ) -0.014312 -0.014321 0.028684 ( 0.000025 0.000018 0.000030 ) unit cell: 5.912(7) 5.911(5) 5.915(5) 60.01(8) 60.02(10) 89.89(8) V = 146.4(2) UB fit with 82 obs out of 83 (total:83,skipped:0) (98.80%) UB - matrix: 0.049871 -0.104174 -0.015466 ( 0.000121 0.000074 0.000098 ) 0.063487 0.087506 -0.166936 ( 0.000110 0.000067 0.000088 ) 0.122542 0.055139 -0.024012 ( 0.000142 0.000087 0.000115 ) M - matrix: 0.021534 0.007117 -0.014312 ( 0.000039 0.000021 0.000025 ) 0.007117 0.021550 -0.014321 ( 0.000021 0.000022 0.000018 ) -0.014312 -0.014321 0.028683 ( 0.000025 0.000018 0.000030 ) unit cell: 5.912(7) 5.911(5) 5.915(5) 60.01(8) 60.02(10) 89.89(8) V = 146.4(2) UB fit with 82 obs out of 83 (total:83,skipped:0) (98.80%) UB - matrix: 0.049871 -0.104174 -0.015466 ( 0.000121 0.000074 0.000098 ) 0.063487 0.087506 -0.166936 ( 0.000110 0.000067 0.000088 ) 0.122542 0.055139 -0.024012 ( 0.000142 0.000087 0.000115 ) M - matrix: 0.021534 0.007117 -0.014312 ( 0.000039 0.000021 0.000025 ) 0.007117 0.021550 -0.014321 ( 0.000021 0.000022 0.000018 ) -0.014312 -0.014321 0.028683 ( 0.000025 0.000018 0.000030 ) unit cell: 5.912(7) 5.911(5) 5.915(5) 60.01(8) 60.02(10) 89.89(8) V = 146.4(2) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 82 obs out of 83 (total:83,skipped:0) (98.80%) UB - matrix: 0.049871 -0.104174 -0.015466 ( 0.000121 0.000074 0.000098 ) 0.063487 0.087506 -0.166936 ( 0.000110 0.000067 0.000088 ) 0.122542 0.055139 -0.024013 ( 0.000142 0.000087 0.000115 ) M - matrix: 0.021534 0.007117 -0.014312 ( 0.000039 0.000021 0.000025 ) 0.007117 0.021550 -0.014321 ( 0.000021 0.000022 0.000018 ) -0.014312 -0.014321 0.028684 ( 0.000025 0.000018 0.000030 ) unit cell: 5.912(7) 5.911(5) 5.915(5) 60.01(8) 60.02(10) 89.89(8) V = 146.4(2) No constraint UB - matrix: 0.007733 0.034869 -0.077027 ( 0.000046 0.000075 0.000058 ) 0.083475 0.007978 0.012012 ( 0.000044 0.000073 0.000056 ) 0.012017 -0.076848 -0.033716 ( 0.000055 0.000091 0.000070 ) M - matrix: 0.007172 0.000012 0.000002 ( 0.000007 0.000008 0.000006 ) 0.000012 0.007185 0.000001 ( 0.000008 0.000015 0.000009 ) 0.000002 0.000001 0.007214 ( 0.000006 0.000009 0.000010 ) Constraint UB - matrix: 0.007733 0.034869 -0.077027 ( 0.000046 0.000075 0.000058 ) 0.083475 0.007978 0.012012 ( 0.000044 0.000073 0.000056 ) 0.012017 -0.076848 -0.033716 ( 0.000055 0.000091 0.000070 ) M - matrix: 0.007182 0.000000 0.000000 ( 0.000003 0.000000 0.000000 ) 0.000000 0.007182 0.000000 ( 0.000000 0.000003 0.000000 ) 0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000003 ) UB fit with 81 obs out of 83 (total:83,skipped:0) (97.59%) unit cell: 8.375(4) 8.368(8) 8.351(6) 90.01(7) 90.02(5) 90.10(6) V = 585.3(8) unit cell: 8.3647(19) 8.3647(19) 8.3647(19) 90.0 90.0 90.0 V = 585.3(2) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 28 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:09:11 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:09:11 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:09:11 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.007733 0.034869 -0.077027 ( 0.000046 0.000075 0.000058 ) 0.083475 0.007978 0.012012 ( 0.000044 0.000073 0.000056 ) 0.012017 -0.076848 -0.033716 ( 0.000055 0.000091 0.000070 ) M - matrix: 0.007172 0.000012 0.000002 ( 0.000007 0.000008 0.000006 ) 0.000012 0.007185 0.000001 ( 0.000008 0.000015 0.000009 ) 0.000002 0.000001 0.007214 ( 0.000006 0.000009 0.000010 ) unit cell: 8.375(4) 8.368(8) 8.351(6) 90.01(7) 90.02(5) 90.10(6) V = 585.3(8) unit cell: 8.3647(19) 8.3647(19) 8.3647(19) 90.0 90.0 90.0 V = 585.3(2) Lattice type P used 2 of 10 peaks identified as strong 3D profiles Average 3D mosaicity: 0.955 1.404 1.548 - obtained from 2 reflection(s) AUTO INFO: 10 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 1.305 1.305 0.9 0.0 0 0.000 801.5 1 1.171 1.171 59.7 100.0 1 59.696 0.2 1 0.959 0.959 11.9 100.0 1 11.897 4.8 1 0.867 0.867 1.4 0.0 0 0.000 323.1 1 0.845 0.845 1.9 0.0 0 0.000 190.7 1 0.685 0.685 1.2 0.0 0 0.000 458.1 1 0.645 0.645 68.5 100.0 1 68.539 0.1 1 0.615 0.615 0.4 0.0 0 0.000 3671.1 1 0.598 0.598 15.9 100.0 1 15.857 2.7 1 0.585 0.585 0.8 0.0 0 0.000 1045.3 All: 10 1.305 0.585 16.3 40.0 4 38.997 2.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 2 1.305 1.171 30.3 50.0 1 59.696 0.7 3 1.305 0.959 24.2 66.7 2 35.796 1.2 4 1.305 0.867 18.5 50.0 2 35.796 2.0 5 1.305 0.845 15.2 40.0 2 35.796 2.9 6 1.305 0.685 12.8 33.3 2 35.796 4.1 7 1.305 0.645 20.8 42.9 3 46.710 1.6 8 1.305 0.615 18.3 37.5 3 46.710 2.0 9 1.305 0.598 18.0 44.4 4 38.997 2.1 10 1.305 0.585 16.3 40.0 4 38.997 2.5 All: 10 1.305 0.585 16.3 40.0 4 38.997 2.5 To 0.9 Ang: 3 1.305 0.959 24.2 66.7 2 35.796 1.2 To 1.0 Ang: 2 1.305 1.171 30.3 50.0 1 59.696 0.7 User settings: From 1000.000 to 0.600 Ang: 8 1.305 0.615 18.3 37.5 3 46.710 2.0 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// VISIBLE RANGE (I/SIG>2): #refl 8, #ranges: 1, res limit: 0.61 TOTAL RANGE: #refl 8, #ranges: 1, res limit: 0.61 CHEMICAL FORMULA (Z number considered) C39 H39 f000: 273 ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:09:12 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): 2.03 e1: 0.96, e2: 1.40, e3: 1.55, 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 0.007743 0.034869 -0.076907 0.083581 0.007840 0.011969 0.012032 -0.076898 -0.033653 UM S 7.7425867E-003 3.4868767E-002 -7.6907436E-002 8.3581129E-002 7.8401655E-003 1.1969077E-002 1.2032429E-002 -7.6897549E-002 -3.3652931E-002 "strategy, constraint" direct lattice (a, b, c) = (8.365, 8.365, 8.365), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 30.79 -77.00 60.00 -45.00 63.00 108.00 --- 2.03 1 runs, 108.00 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 -77.00 60.00 -21.00 35.00 56.00 --- 2.03 1 runs, 56.00 deg TIME PREDICTION INFO: suggested exposure time: 2.00, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:09:17 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: 176 peaks in the peak location table 176 peak locations are merged to 87 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 87 unindexed peaks to the CrysAlis peak table (87 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:09:17 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 1522253357! 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 85(sub) 85(all), cF( 1,12) 8.35 8.37 8.37 90.09 90.00 90.02 pr: 146.42, r: 585.66 UM TTTSOLUTION 2: 2 79(sub) 85(all), hP(12, 9) 5.91 5.92 14.50 90.16 89.84 119.98 pr: 439.19, r: 439.19 UM TTTSOLUTION 3: 3 85(sub) 85(all), oP(32, 3) 5.92 8.37 11.83 89.96 89.88 89.93 pr: 585.66, r: 585.66 UM TTTSOLUTION 4: 4 78(sub) 80(all), oC(13, 4) 11.83 16.74 11.83 90.06 90.10 89.91 pr: 1171.06, r: 2342.11 UM TTTSOLUTION 5: 5 83(sub) 75(all), mC(27, 2) 19.61 5.91 16.75 89.91 115.23 89.95 pr: 878.27, r: 1756.53 Peak table: 87(sub) 87(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.35 8.37 8.37 90.09 90.00 90.02 prim: 146.42, red: 585.66 UM TTTSOLUTION 1: 6 85(sub) 85(all), cF( 1,12) 8.35 8.37 8.37 90.09 90.00 90.02 pr: 146.42, r: 585.66 UM TTTSOLUTION 2: 7 79(sub) 85(all), hP(12, 9) 5.91 5.92 14.50 90.16 89.84 119.98 pr: 439.19, r: 439.19 UM TTTSOLUTION 3: 8 84(sub) 81(all), tI(15, 7) 8.36 8.37 16.74 89.92 89.98 89.97 pr: 585.67, r: 1171.33 UM TTTSOLUTION 4: 9 78(sub) 80(all), oC(13, 4) 11.83 16.74 11.83 90.06 90.10 89.91 pr: 1171.06, r: 2342.11 UM TTTSOLUTION 5: 10 80(sub) 79(all), hR( 9, 8) 5.91 5.92 28.99 90.00 90.17 120.00 pr: 292.83, r: 878.48 UM TTTSOLUTION 6: 11 83(sub) 75(all), mC(27, 2) 19.61 5.91 16.75 89.91 115.23 89.95 pr: 878.27, r: 1756.53 Peak table: 87(sub) 87(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.35 8.37 8.37 90.09 90.00 90.02 prim: 146.42, red: 585.66 UM TTTSOLUTION 1: 12 85(sub) 85(all), cF( 1,12) 8.35 8.37 8.37 90.09 90.00 90.02 pr: 146.42, r: 585.66 UM TTTSOLUTION 2: 13 79(sub) 85(all), hP(12, 9) 5.91 5.92 14.50 90.16 89.84 119.98 pr: 439.19, r: 439.19 UM TTTSOLUTION 3: 14 84(sub) 81(all), tI(15, 7) 8.36 8.37 16.74 89.92 89.98 89.97 pr: 585.67, r: 1171.33 UM TTTSOLUTION 4: 15 78(sub) 80(all), oC(13, 4) 11.83 16.74 11.83 90.06 90.10 89.91 pr: 1171.06, r: 2342.11 UM TTTSOLUTION 5: 16 80(sub) 79(all), hR( 9, 8) 5.91 5.92 28.99 90.00 90.17 120.00 pr: 292.83, r: 878.48 UM TTTSOLUTION 6: 17 83(sub) 75(all), mC(27, 2) 19.61 5.91 16.75 89.91 115.23 89.95 pr: 878.27, r: 1756.53 Peak table: 87(sub) 87(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.35 8.37 8.37 90.09 90.00 90.02 prim: 146.42, red: 585.66 UM TTTSOLUTION 1: 18 85(sub) 85(all), cF( 1,12) 8.35 8.37 8.37 90.09 90.00 90.02 pr: 146.42, r: 585.66 UM TTTSOLUTION 2: 19 79(sub) 85(all), hP(12, 9) 5.91 5.92 14.50 90.16 89.84 119.98 pr: 439.19, r: 439.19 UM TTTSOLUTION 3: 20 84(sub) 81(all), tI(15, 7) 8.36 8.37 16.74 89.92 89.98 89.97 pr: 585.67, r: 1171.33 UM TTTSOLUTION 4: 21 78(sub) 80(all), oC(13, 4) 11.83 16.74 11.83 90.06 90.10 89.91 pr: 1171.06, r: 2342.11 UM TTTSOLUTION 5: 22 80(sub) 79(all), hR( 9, 8) 5.91 5.92 28.99 90.00 90.17 120.00 pr: 292.83, r: 878.48 UM TTTSOLUTION 6: 23 83(sub) 75(all), mC(27, 2) 19.61 5.91 16.75 89.91 115.23 89.95 pr: 878.27, r: 1756.53 Peak table: 87(sub) 87(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.35 8.37 8.37 90.09 90.00 90.02 prim: 146.42, red: 585.66 Make subset: 0.00001 Make T-vectors: 0.05895 Make unit cell: 0.44179 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%) UB - matrix: 0.119627 0.015496 0.049870 ( 0.000103 0.000104 0.000123 ) 0.079507 0.167066 0.063502 ( 0.000123 0.000125 0.000147 ) -0.031101 0.024018 0.122519 ( 0.000109 0.000111 0.000131 ) M - matrix: 0.021599 0.014390 0.007204 ( 0.000032 0.000026 0.000025 ) 0.014390 0.028728 0.014324 ( 0.000026 0.000042 0.000030 ) 0.007204 0.014324 0.021530 ( 0.000025 0.000030 0.000039 ) unit cell: 5.913(6) 5.911(6) 5.913(6) 119.85(11) 90.12(8) 120.00(10) V = 146.3(2) UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%) UB - matrix: 0.119627 0.015496 0.049870 ( 0.000103 0.000104 0.000123 ) 0.079507 0.167066 0.063502 ( 0.000123 0.000125 0.000147 ) -0.031101 0.024018 0.122519 ( 0.000109 0.000111 0.000131 ) M - matrix: 0.021599 0.014390 0.007204 ( 0.000032 0.000026 0.000025 ) 0.014390 0.028728 0.014324 ( 0.000026 0.000042 0.000030 ) 0.007204 0.014324 0.021530 ( 0.000025 0.000030 0.000039 ) unit cell: 5.913(6) 5.911(6) 5.913(6) 119.85(11) 90.12(8) 120.00(10) V = 146.3(2) UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%) UB - matrix: 0.119627 0.015496 0.049870 ( 0.000103 0.000104 0.000123 ) 0.079507 0.167066 0.063502 ( 0.000123 0.000125 0.000147 ) -0.031101 0.024018 0.122519 ( 0.000109 0.000111 0.000131 ) M - matrix: 0.021599 0.014390 0.007204 ( 0.000032 0.000026 0.000025 ) 0.014390 0.028728 0.014324 ( 0.000026 0.000042 0.000030 ) 0.007204 0.014324 0.021530 ( 0.000025 0.000030 0.000039 ) unit cell: 5.913(6) 5.911(6) 5.913(6) 119.85(11) 90.12(8) 120.00(10) V = 146.3(2) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 87 obs out of 87 (total:87,skipped:0) (100.00%) UB - matrix: 0.119627 0.015496 0.049870 ( 0.000103 0.000104 0.000123 ) 0.079507 0.167066 0.063502 ( 0.000123 0.000125 0.000147 ) -0.031101 0.024018 0.122519 ( 0.000109 0.000111 0.000131 ) M - matrix: 0.021599 0.014390 0.007204 ( 0.000032 0.000026 0.000025 ) 0.014390 0.028728 0.014324 ( 0.000026 0.000042 0.000030 ) 0.007204 0.014324 0.021530 ( 0.000025 0.000030 0.000039 ) unit cell: 5.913(6) 5.911(6) 5.913(6) 119.85(11) 90.12(8) 120.00(10) V = 146.3(2) No constraint UB - matrix: -0.077010 0.007738 0.034878 ( 0.000058 0.000046 0.000075 ) 0.012015 0.083479 0.007970 ( 0.000054 0.000043 0.000070 ) -0.033719 0.012014 -0.076847 ( 0.000067 0.000053 0.000086 ) M - matrix: 0.007212 0.000002 0.000001 ( 0.000010 0.000006 0.000009 ) 0.000002 0.007173 0.000012 ( 0.000006 0.000007 0.000007 ) 0.000001 0.000012 0.007186 ( 0.000009 0.000007 0.000014 ) Constraint UB - matrix: -0.077010 0.007738 0.034878 ( 0.000058 0.000046 0.000075 ) 0.012015 0.083479 0.007970 ( 0.000054 0.000043 0.000070 ) -0.033719 0.012014 -0.076847 ( 0.000067 0.000053 0.000086 ) M - matrix: 0.007182 0.000000 0.000000 ( 0.000003 0.000000 0.000000 ) 0.000000 0.007182 0.000000 ( 0.000000 0.000003 0.000000 ) 0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000003 ) UB fit with 85 obs out of 87 (total:87,skipped:0) (97.70%) unit cell: 8.352(6) 8.375(4) 8.368(8) 90.10(6) 90.01(7) 90.02(5) V = 585.3(8) unit cell: 8.3649(19) 8.3649(19) 8.3649(19) 90.0 90.0 90.0 V = 585.3(2) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 30 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:09:18 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:09:18 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:09:18 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.077010 0.007738 0.034878 ( 0.000058 0.000046 0.000075 ) 0.012015 0.083479 0.007970 ( 0.000054 0.000043 0.000070 ) -0.033719 0.012014 -0.076847 ( 0.000067 0.000053 0.000086 ) M - matrix: 0.007212 0.000002 0.000001 ( 0.000010 0.000006 0.000009 ) 0.000002 0.007173 0.000012 ( 0.000006 0.000007 0.000007 ) 0.000001 0.000012 0.007186 ( 0.000009 0.000007 0.000014 ) unit cell: 8.352(6) 8.375(4) 8.368(8) 90.10(6) 90.01(7) 90.02(5) V = 585.3(8) unit cell: 8.3649(19) 8.3649(19) 8.3649(19) 90.0 90.0 90.0 V = 585.3(2) Lattice type P used 0 of 2 peaks identified as strong 3D profiles Cannot compute 3D mosaicity because of missing strong complete reflections AUTO INFO: 2 reflections (fully measured profiles) Resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 1 0.867 0.867 1.4 0.0 0 0.000 323.1 All: 2 1.305 0.867 1.2 0.0 0 0.000 483.5 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 2 1.305 0.867 1.2 0.0 0 0.000 483.5 All: 2 1.305 0.867 1.2 0.0 0 0.000 483.5 To 0.9 Ang: 1 1.305 1.305 0.9 0.0 0 0.000 801.5 To 1.0 Ang: 1 1.305 1.305 0.9 0.0 0 0.000 801.5 User settings: From 1000.000 to 0.600 Ang: 2 1.305 0.867 1.2 0.0 0 0.000 483.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// ? TID ERROR: Too few reflections: 2 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp ******************************************************************************************************* Auto analyse stage: 2D MOSAICITY (Wed Mar 28 12:09:19 2018) ******************************************************************************************************* Average 2D mosaicity: 1.347 1.529 - obtained from 153 reflection(s) ******************************************************************************************************* Auto analyse stage: STRATEGY (Wed Mar 28 12:09:19 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): 400.00 e1: 1.35, e2: 1.53, e3: 1.44, scaled UB: FALSE Minimal scan range 25.0, scan gap 5.0, Several seed TRUE, #seeds: 10 , new shrink alg: TRUE Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE Strategy4: FALSE, with multithreading: TRUE Jet shadow: FALSE ---------------------------------------------------------------------------------- "strategy, constraint" mat UB -0.076894 0.007768 0.034887 0.011997 0.083575 0.007832 -0.033668 0.012038 -0.076887 UM S -7.6893588E-002 7.7682323E-003 3.4887126E-002 1.1996518E-002 8.3575296E-002 7.8316271E-003 -3.3668094E-002 1.2037665E-002 -7.6887157E-002 "strategy, constraint" direct lattice (a, b, c) = (8.365, 8.365, 8.365), (alpha, beta, gamma) = (90.000, 90.000, 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: 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 31.11 -77.00 -120.00 -45.00 64.00 109.00 --- 400.00 1 runs, 109.00 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 -77.00 -120.00 1.00 56.00 55.00 --- 400.00 1 runs, 55.00 deg TIME PREDICTION INFO: suggested exposure time: 44.53, diffraction limit: 0.87 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) ******************************************************************************************************* Auto analyse stage: PEAK HUNTING (Wed Mar 28 12:09:25 2018) ******************************************************************************************************* CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.65 ka= -70.13 ph= 90.00 AUTO INFO: 184 peaks in the peak location table 184 peak locations are merged to 90 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 90 unindexed peaks to the CrysAlis peak table (90 with profile info) ******************************************************************************************************* Auto analyse stage: CELL FINDING (Wed Mar 28 12:09:25 2018) ******************************************************************************************************* Instrument model: dd: 53.00, x0: 1028.28, y0: 1027.51, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 AUTO INFO: Dirax started... UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2017 (version: 1.5) UM TTT INFO: random number seed 1522253365! 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 85(sub) 88(all), cF( 1,12) 8.38 8.37 8.35 89.97 90.02 90.10 pr: 146.37, r: 585.48 UM TTTSOLUTION 2: 2 84(sub) 88(all), hP(12, 9) 5.91 5.91 14.49 90.05 90.12 119.97 pr: 439.07, r: 439.07 UM TTTSOLUTION 3: 3 85(sub) 88(all), aP(31, 0) 10.24 10.26 13.21 75.10 82.63 80.42 pr: 1317.48, r: 1317.48 UM TTTSOLUTION 4: 4 82(sub) 87(all), oP(32, 3) 5.92 8.35 11.84 90.01 90.07 90.02 pr: 585.68, r: 585.68 UM TTTSOLUTION 5: 5 82(sub) 81(all), mI(27, 2) 14.49 5.92 17.74 89.98 105.85 90.16 pr: 731.83, r: 1463.67 UM TTTSOLUTION 6: 6 87(sub) 76(all), mI(39, 2) 14.49 5.91 24.38 90.01 101.31 89.88 pr: 1024.50, r: 2049.00 Peak table: 90(sub) 90(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.38 8.37 8.35 89.97 90.02 90.10 prim: 146.37, red: 585.48 UM TTTSOLUTION 1: 7 85(sub) 88(all), cF( 1,12) 8.38 8.37 8.35 89.97 90.02 90.10 pr: 146.37, r: 585.48 UM TTTSOLUTION 2: 8 84(sub) 88(all), hP(12, 9) 5.91 5.91 14.49 90.05 90.12 119.97 pr: 439.07, r: 439.07 UM TTTSOLUTION 3: 9 85(sub) 88(all), aP(31, 0) 10.24 10.26 13.21 75.10 82.63 80.42 pr: 1317.48, r: 1317.48 UM TTTSOLUTION 4: 10 81(sub) 87(all), aP(44, 0) 10.24 10.25 10.25 99.63 119.91 99.67 pr: 878.24, r: 878.24 UM TTTSOLUTION 5: 11 87(sub) 87(all), aP(44, 0) 10.26 13.21 13.23 107.48 97.44 104.90 pr: 1609.93, r: 1609.93 UM TTTSOLUTION 6: 12 80(sub) 85(all), oC(23, 4) 11.83 16.75 5.91 90.05 90.13 89.92 pr: 585.95, r: 1171.90 UM TTTSOLUTION 7: 13 82(sub) 81(all), mI(27, 2) 14.49 5.92 17.74 89.98 105.85 90.16 pr: 731.83, r: 1463.67 Peak table: 90(sub) 90(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.38 8.37 8.35 89.97 90.02 90.10 prim: 146.37, red: 585.48 UM TTTSOLUTION 1: 14 85(sub) 88(all), cF( 1,12) 8.38 8.37 8.35 89.97 90.02 90.10 pr: 146.37, r: 585.48 UM TTTSOLUTION 2: 15 84(sub) 88(all), hP(12, 9) 5.91 5.91 14.49 90.05 90.12 119.97 pr: 439.07, r: 439.07 UM TTTSOLUTION 3: 16 85(sub) 88(all), aP(31, 0) 10.24 10.26 13.21 75.10 82.63 80.42 pr: 1317.48, r: 1317.48 UM TTTSOLUTION 4: 17 81(sub) 87(all), aP(44, 0) 10.24 10.25 10.25 99.63 119.91 99.67 pr: 878.24, r: 878.24 UM TTTSOLUTION 5: 18 87(sub) 87(all), aP(44, 0) 10.26 13.21 13.23 107.48 97.44 104.90 pr: 1609.93, r: 1609.93 UM TTTSOLUTION 6: 19 80(sub) 85(all), oC(23, 4) 11.83 16.75 5.91 90.05 90.13 89.92 pr: 585.95, r: 1171.90 UM TTTSOLUTION 7: 20 82(sub) 81(all), mI(27, 2) 14.49 5.92 17.74 89.98 105.85 90.16 pr: 731.83, r: 1463.67 Peak table: 90(sub) 90(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.38 8.37 8.35 89.97 90.02 90.10 prim: 146.37, red: 585.48 UM TTTSOLUTION 1: 21 85(sub) 88(all), cF( 1,12) 8.38 8.37 8.35 89.97 90.02 90.10 pr: 146.37, r: 585.48 UM TTTSOLUTION 2: 22 84(sub) 88(all), hP(12, 9) 5.91 5.91 14.49 90.05 90.12 119.97 pr: 439.07, r: 439.07 UM TTTSOLUTION 3: 23 85(sub) 88(all), aP(31, 0) 10.24 10.26 13.21 75.10 82.63 80.42 pr: 1317.48, r: 1317.48 UM TTTSOLUTION 4: 24 81(sub) 87(all), aP(44, 0) 10.24 10.25 10.25 99.63 119.91 99.67 pr: 878.24, r: 878.24 UM TTTSOLUTION 5: 25 87(sub) 87(all), aP(44, 0) 10.26 13.21 13.23 107.48 97.44 104.90 pr: 1609.93, r: 1609.93 UM TTTSOLUTION 6: 26 80(sub) 85(all), oC(23, 4) 11.83 16.75 5.91 90.05 90.13 89.92 pr: 585.95, r: 1171.90 UM TTTSOLUTION 7: 27 82(sub) 81(all), mI(27, 2) 14.49 5.92 17.74 89.98 105.85 90.16 pr: 731.83, r: 1463.67 Peak table: 90(sub) 90(all) Best cell: 85 indexed, Niggli cF( 1,12): 8.38 8.37 8.35 89.97 90.02 90.10 prim: 146.37, red: 585.48 Make subset: 0.00001 Make T-vectors: 0.06590 Make unit cell: 0.61480 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%) UB - matrix: -0.119661 -0.049821 -0.015468 ( 0.000094 0.000111 0.000096 ) -0.079531 -0.063485 -0.167048 ( 0.000117 0.000138 0.000119 ) 0.031109 -0.122539 -0.024024 ( 0.000106 0.000125 0.000108 ) M - matrix: 0.021612 0.007199 0.014389 ( 0.000030 0.000024 0.000025 ) 0.007199 0.021528 0.014320 ( 0.000024 0.000037 0.000028 ) 0.014389 0.014320 0.028721 ( 0.000025 0.000028 0.000040 ) unit cell: 5.910(5) 5.913(6) 5.911(5) 119.86(10) 120.00(10) 90.10(8) V = 146.3(2) UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%) UB - matrix: -0.119661 -0.049821 -0.015468 ( 0.000094 0.000111 0.000096 ) -0.079531 -0.063485 -0.167048 ( 0.000117 0.000138 0.000119 ) 0.031109 -0.122539 -0.024024 ( 0.000106 0.000125 0.000108 ) M - matrix: 0.021612 0.007199 0.014389 ( 0.000030 0.000024 0.000025 ) 0.007199 0.021528 0.014320 ( 0.000024 0.000037 0.000028 ) 0.014389 0.014320 0.028721 ( 0.000025 0.000028 0.000040 ) unit cell: 5.910(5) 5.913(6) 5.911(5) 119.86(10) 120.00(10) 90.10(8) V = 146.3(2) UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%) UB - matrix: -0.119661 -0.049821 -0.015468 ( 0.000094 0.000111 0.000096 ) -0.079531 -0.063485 -0.167048 ( 0.000117 0.000138 0.000119 ) 0.031109 -0.122539 -0.024024 ( 0.000106 0.000125 0.000108 ) M - matrix: 0.021612 0.007199 0.014389 ( 0.000030 0.000024 0.000025 ) 0.007199 0.021528 0.014320 ( 0.000024 0.000037 0.000028 ) 0.014389 0.014320 0.028721 ( 0.000025 0.000028 0.000040 ) unit cell: 5.910(5) 5.913(6) 5.911(5) 119.86(10) 120.00(10) 90.10(8) V = 146.3(2) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%) UB - matrix: -0.119661 -0.049821 -0.015468 ( 0.000094 0.000111 0.000096 ) -0.079531 -0.063485 -0.167048 ( 0.000117 0.000138 0.000119 ) 0.031109 -0.122539 -0.024024 ( 0.000106 0.000125 0.000108 ) M - matrix: 0.021612 0.007199 0.014389 ( 0.000030 0.000024 0.000025 ) 0.007199 0.021528 0.014320 ( 0.000024 0.000037 0.000028 ) 0.014389 0.014320 0.028721 ( 0.000025 0.000028 0.000040 ) unit cell: 5.910(5) 5.913(6) 5.911(5) 119.86(10) 120.00(10) 90.10(8) V = 146.3(2) No constraint UB - matrix: 0.034932 -0.007725 -0.076996 ( 0.000069 0.000045 0.000055 ) 0.007988 -0.083472 0.012010 ( 0.000064 0.000042 0.000051 ) -0.076862 -0.012016 -0.033727 ( 0.000080 0.000052 0.000064 ) M - matrix: 0.007192 -0.000013 -0.000001 ( 0.000013 0.000007 0.000008 ) -0.000013 0.007172 -0.000002 ( 0.000007 0.000007 0.000006 ) -0.000001 -0.000002 0.007210 ( 0.000008 0.000006 0.000010 ) Constraint UB - matrix: 0.034932 -0.007725 -0.076996 ( 0.000069 0.000045 0.000055 ) 0.007988 -0.083472 0.012010 ( 0.000064 0.000042 0.000051 ) -0.076862 -0.012016 -0.033727 ( 0.000080 0.000052 0.000064 ) M - matrix: 0.007182 0.000000 0.000000 ( 0.000003 0.000000 0.000000 ) 0.000000 0.007182 0.000000 ( 0.000000 0.000003 0.000000 ) 0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000003 ) UB fit with 88 obs out of 90 (total:90,skipped:0) (97.78%) unit cell: 8.364(7) 8.376(4) 8.353(6) 89.98(5) 89.99(6) 89.90(5) V = 585.2(7) unit cell: 8.3643(18) 8.3643(18) 8.3643(18) 90.0 90.0 90.0 V = 585.2(2) AUTO INFO: Dirax ended... LAMBDA HALF REJECTION: Number of processed reflections: 30 Number of skipped reflections, because of (potential) lambda half effect: 0 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:09:26 2018) ******************************************************************************************************* Bravais lattice type: F ******************************************************************************************************* Auto analyse stage: INTENSITY ANALYSIS (Wed Mar 28 12:09:26 2018) ******************************************************************************************************* PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:09:26 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: 0.034932 -0.007725 -0.076996 ( 0.000069 0.000045 0.000055 ) 0.007988 -0.083472 0.012010 ( 0.000064 0.000042 0.000051 ) -0.076862 -0.012016 -0.033727 ( 0.000080 0.000052 0.000064 ) M - matrix: 0.007192 -0.000013 -0.000001 ( 0.000013 0.000007 0.000008 ) -0.000013 0.007172 -0.000002 ( 0.000007 0.000007 0.000006 ) -0.000001 -0.000002 0.007210 ( 0.000008 0.000006 0.000010 ) unit cell: 8.364(7) 8.376(4) 8.353(6) 89.98(5) 89.99(6) 89.90(5) V = 585.2(7) unit cell: 8.3643(18) 8.3643(18) 8.3643(18) 90.0 90.0 90.0 V = 585.2(2) Lattice type P used 2 of 11 peaks identified as strong 3D profiles Average 3D mosaicity: 0.955 1.404 1.549 - obtained from 2 reflection(s) AUTO INFO: 11 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 1.305 1.305 0.9 0.0 0 0.000 801.5 1 1.172 1.172 59.7 100.0 1 59.696 0.2 1 0.959 0.959 11.9 100.0 1 11.897 4.8 1 0.954 0.954 1.5 0.0 0 0.000 310.7 1 0.867 0.867 1.4 0.0 0 0.000 323.1 1 0.845 0.845 1.9 0.0 0 0.000 190.7 1 0.685 0.685 1.2 0.0 0 0.000 458.1 1 0.645 0.645 68.5 100.0 1 68.539 0.1 1 0.614 0.614 0.4 0.0 0 0.000 3671.1 2 0.598 0.585 8.3 50.0 1 15.857 9.7 All: 11 1.305 0.585 14.9 36.4 4 38.997 3.0 Cumulative resolution histogram N d max d min I/sig >3sig N>3sig I/sig[>3s] t I/s=15.0 1 1.305 1.305 0.9 0.0 0 0.000 801.5 2 1.305 1.172 30.3 50.0 1 59.696 0.7 3 1.305 0.959 24.2 66.7 2 35.796 1.2 4 1.305 0.954 18.5 50.0 2 35.796 2.0 5 1.305 0.867 15.1 40.0 2 35.796 3.0 6 1.305 0.845 12.9 33.3 2 35.796 4.1 7 1.305 0.685 11.2 28.6 2 35.796 5.4 8 1.305 0.645 18.4 37.5 3 46.710 2.0 9 1.305 0.614 16.4 33.3 3 46.710 2.5 11 1.305 0.585 14.9 36.4 4 38.997 3.0 All: 11 1.305 0.585 14.9 36.4 4 38.997 3.0 To 0.9 Ang: 4 1.305 0.954 18.5 50.0 2 35.796 2.0 To 1.0 Ang: 2 1.305 1.172 30.3 50.0 1 59.696 0.7 User settings: From 1000.000 to 0.600 Ang: 9 1.305 0.614 16.4 33.3 3 46.710 2.5 //-------------------------------------------------------------------// //---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------// //-------------------------------------------------------------------// VISIBLE RANGE (I/SIG>2): #refl 9, #ranges: 1, res limit: 0.61 TOTAL RANGE: #refl 9, #ranges: 1, res limit: 0.61 CHEMICAL FORMULA (Z number considered) C39 H39 f000: 273 CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! 184 peak locations are merged to 90 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 90 unindexed peaks to the CrysAlis peak table (90 with profile info) No constraint UB - matrix: 0.034932 -0.007725 -0.076996 ( 0.000069 0.000045 0.000055 ) 0.007988 -0.083471 0.012010 ( 0.000064 0.000042 0.000051 ) -0.076862 -0.012016 -0.033727 ( 0.000080 0.000052 0.000064 ) M - matrix: 0.007192 -0.000013 -0.000001 ( 0.000013 0.000007 0.000008 ) -0.000013 0.007171 -0.000002 ( 0.000007 0.000007 0.000006 ) -0.000001 -0.000002 0.007210 ( 0.000008 0.000006 0.000010 ) Constraint UB - matrix: 0.034932 -0.007725 -0.076996 ( 0.000069 0.000045 0.000055 ) 0.007988 -0.083471 0.012010 ( 0.000064 0.000042 0.000051 ) -0.076862 -0.012016 -0.033727 ( 0.000080 0.000052 0.000064 ) M - matrix: 0.007182 0.000000 0.000000 ( 0.000003 0.000000 0.000000 ) 0.000000 0.007182 0.000000 ( 0.000000 0.000003 0.000000 ) 0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000003 ) UB fit with 88 obs out of 90 (total:90,skipped:0) (97.78%) unit cell: 8.364(7) 8.376(4) 8.353(6) 89.98(5) 89.99(6) 89.90(5) V = 585.2(7) unit cell: 8.3643(18) 8.3643(18) 8.3643(18) 90.0 90.0 90.0 V = 585.2(2) ******************************************************************************************************* Auto analyse stage: OVERLAP COMPUTATION (Wed Mar 28 12:09:26 2018) ******************************************************************************************************* OVERLAPS COMPUTING: scanwidth 2.00, dd: 53.0, e1: 0.96, e2: 1.40, e3: 1.55 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: 26852/262144 (=10.2%) of labels were evaluated HKL LABEL INFO: 74 generated reflections, 444 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: 26149/262144 (=10.0%) of labels were evaluated HKL LABEL INFO: 67 generated reflections, 445 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: 25780/262144 (=9.8%) of labels were evaluated HKL LABEL INFO: 69 generated reflections, 442 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: 0.95, e2: 1.40, e3: 1.55, 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 0.034931 -0.007672 -0.076890 0.007987 -0.083571 0.011967 -0.076858 -0.012172 -0.033702 UM S 3.4930672E-002 -7.6720480E-003 -7.6890216E-002 7.9870922E-003 -8.3570998E-002 1.1967130E-002 -7.6858129E-002 -1.2171504E-002 -3.3701632E-002 "strategy, constraint" direct lattice (a, b, c) = (8.364, 8.364, 8.364), (alpha, beta, gamma) = (90.000, 90.000, 90.000) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.64:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 64 number of fixed omega settings: 276 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 340 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 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 30.79 19.00 150.00 -10.00 111.00 121.00 --- 10.00 1 runs, 121.00 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 19.00 150.00 -9.00 46.00 55.00 --- 10.00 1 runs, 55.00 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: 0.034931 -0.007672 -0.076890 0.007987 -0.083571 0.011967 -0.076858 -0.012172 -0.033702 direct lattice (a, b, c) = (8.364, 8.364, 8.364), (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 30.79 19.00 150.00 -9.00 46.00 55.00 --- Runs after optimization: run stype omega theta kappa phi sstart send range axis 1 O 0.00 30.79 19.00 150.00 -9.00 46.00 55.00 --- Total range before optimization: 55.00 deg, now: 55.00 deg. TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 2.00, I/sigma target: 15.57, merged I/sigma: 23.03 -----------------------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: 0.034931 -0.007672 -0.076890 0.007987 -0.083571 0.011967 -0.076858 -0.012172 -0.033702 direct lattice (a, b, c) = (8.364, 8.364, 8.364), (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 8.38 - 1.48 13 14 2.15 92.86 28 1.41 - 1.12 14 14 2.50 100.00 35 1.12 - 0.97 14 14 2.50 100.00 35 0.96 - 0.84 14 14 2.79 100.00 39 0.84 - 0.78 14 14 2.00 100.00 28 0.78 - 0.73 14 14 2.21 100.00 31 0.73 - 0.69 14 14 1.93 100.00 27 0.69 - 0.66 14 14 1.71 100.00 24 0.65 - 0.63 14 14 1.79 100.00 25 0.63 - 0.60 14 14 1.71 100.00 24 --------------------------------------------------------------- 8.38 - 0.60 139 140 2.13 99.29 296 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 8.38 - 1.32 44 274 1.00 16.06 44 1.32 - 1.02 34 274 1.00 12.41 34 1.02 - 0.91 37 274 1.00 13.50 37 0.91 - 0.82 30 274 1.00 10.95 30 0.82 - 0.76 31 274 1.00 11.31 31 0.76 - 0.72 27 274 1.00 9.85 27 0.72 - 0.68 24 274 1.00 8.76 24 0.68 - 0.65 25 274 1.00 9.12 25 0.65 - 0.63 21 274 1.00 7.66 21 0.63 - 0.60 23 275 1.00 8.36 23 --------------------------------------------------------------- 8.38 - 0.60 296 2741 1.00 10.80 296 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 30.79, abs maximum theta: 30.79, max resolution: 0.575 STRATEGY INFO: Going to lattice wizard UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166929 0.063479 ( 0.000060 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028681 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021532 ( 0.000019 0.000023 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166927 0.063479 ( 0.000061 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028680 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021533 ( 0.000019 0.000023 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166927 0.063479 ( 0.000061 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028680 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021533 ( 0.000019 0.000023 0.000036 ) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166927 0.063479 ( 0.000061 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028680 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021533 ( 0.000019 0.000023 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) OTKP changes: 5 2 2 2 Cycle 1 - Res: 0.025614, da=0.021748, sx=0.002471, sy=0.002540, h=0.004588, k=0.007503, l=0.009655, LM=0.000000 Cycle 2 - Res: 0.026012, da=0.022509, sx=0.001989, sy=0.001962, h=0.004093, k=0.007323, l=0.009579, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.025967, da=0.022461, sx=0.001979, sy=0.001968, h=0.004093, k=0.007321, l=0.009574, LM=0.000100 Cycle 4 - Res: 0.025975, da=0.022471, sx=0.001981, sy=0.001966, h=0.004093, k=0.007321, l=0.009573, LM=0.000010 Cycle 5 - Res: 0.025974, da=0.022469, sx=0.001980, sy=0.001966, h=0.004093, k=0.007321, l=0.009573, LM=0.000001 Cycle 6 - Res: 0.025974, da=0.022469, sx=0.001980, sy=0.001966, h=0.004093, k=0.007321, l=0.009573, LM=0.000000 Cycle 7 - Res: 0.025974, da=0.022469, sx=0.001980, sy=0.001966, h=0.004093, k=0.007321, l=0.009573, LM=0.000000 Cycle 8 - Res: 0.025974, da=0.022469, sx=0.001980, sy=0.001966, h=0.004093, k=0.007321, l=0.009573, LM=0.000000 Cycle 9 - Res: 0.025974, da=0.022469, sx=0.001980, sy=0.001966, h=0.004093, k=0.007321, l=0.009573, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.170173 -0.0221728 7.54383e-005 1 Det. D. Scale 53.000000 52.814632 -0.185368 5.56546e-005 1 Det. Offset X 1028.284000 1027.432137 -0.851863 0.00169661 1 Det. Offset Y 1027.509000 1027.600277 0.0912774 0.00164782 1 Det. Rot. X 0.746000 0.639648 -0.106352 3.62668e-005 1 Det. Rot. Y -0.076000 -0.113015 -0.0370151 7.23542e-005 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 0.009114 0.0189541 4.15171e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -5.644525 -5.712067 -0.0675419 4.568e-005 1 Cryst. Rot. Y 22.061600 22.088582 0.0269813 2.98627e-005 1 Cryst. Rot. Z -139.982823 -139.941376 0.0414466 3.27867e-005 1 Rec. latt. a* 0.206978 0.207154 0.000176147 1.10427e-007 1 Rec. latt. b* 0.238759 0.239024 0.000264542 1.59365e-007 1 Rec. latt. c* 0.206880 0.207351 0.00047154 1.72642e-007 1 Rec. latt. al* 125.155883 125.164809 0.00892578 6.59774e-005 1 Rec. latt. be* 70.693937 70.694892 0.000955529 5.58336e-005 1 Rec. latt. ga* 125.161517 125.198259 0.0367429 3.60765e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.104237 -0.015460 0.050048 ( 0.000062 0.000086 0.000102 ) 0.087619 -0.167132 0.063657 ( 0.000056 0.000077 0.000091 ) 0.055258 -0.023983 0.122749 ( 0.000078 0.000107 0.000127 ) M - matrix: 0.021596 -0.014358 0.007144 ( 0.000018 0.000016 0.000018 ) -0.014358 0.028747 -0.014357 ( 0.000016 0.000026 0.000021 ) 0.007144 -0.014357 0.021624 ( 0.000018 0.000021 0.000035 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.906(4) 5.909(4) 5.900(6) 60.03(9) 89.89(7) 59.99(7) V = 145.8(2) UB - matrix: -0.104237 -0.015460 0.050048 ( 0.000062 0.000086 0.000102 ) 0.087619 -0.167132 0.063657 ( 0.000055 0.000077 0.000091 ) 0.055258 -0.023983 0.122749 ( 0.000078 0.000107 0.000127 ) M - matrix: 0.021596 -0.014358 0.007144 ( 0.000018 0.000016 0.000018 ) -0.014358 0.028747 -0.014357 ( 0.000016 0.000026 0.000021 ) 0.007144 -0.014357 0.021624 ( 0.000018 0.000021 0.000035 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.906(4) 5.909(4) 5.900(6) 60.03(9) 89.89(7) 59.99(7) V = 145.8(2) UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166927 0.063479 ( 0.000061 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028680 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021533 ( 0.000019 0.000023 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) Cycle 1 - Res: 0.025614, da=0.021748, sx=0.002471, sy=0.002540, h=0.004588, k=0.007503, l=0.009655, LM=0.000000 Cycle 2 - Res: 0.026039, da=0.022543, sx=0.001995, sy=0.001954, h=0.004102, k=0.007328, l=0.009566, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.025990, da=0.022490, sx=0.001985, sy=0.001959, h=0.004102, k=0.007325, l=0.009559, LM=0.000100 Cycle 4 - Res: 0.025998, da=0.022501, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000010 Cycle 5 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000001 Cycle 6 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Cycle 7 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Cycle 8 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Cycle 9 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.816032 -0.183968 5.51201e-005 1 Det. Offset X 1028.284000 1027.908445 -0.375555 0.000501098 1 Det. Offset Y 1027.509000 1027.651688 0.142688 0.00162899 1 Det. Rot. X 0.746000 0.638248 -0.107752 3.57389e-005 1 Det. Rot. Y -0.076000 -0.115053 -0.0390533 7.16055e-005 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 0.009374 0.0192136 4.12621e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -5.644525 -5.710224 -0.0656995 4.49769e-005 1 Cryst. Rot. Y 22.061600 22.088325 0.026725 2.96745e-005 1 Cryst. Rot. Z -139.982823 -139.938891 0.0439325 3.14781e-005 1 Rec. latt. a* 0.206978 0.207151 0.000173153 1.09299e-007 1 Rec. latt. b* 0.238759 0.239022 0.000262158 1.58196e-007 1 Rec. latt. c* 0.206880 0.207351 0.000471469 1.71032e-007 1 Rec. latt. al* 125.155883 125.167044 0.0111602 6.47744e-005 1 Rec. latt. be* 70.693937 70.695500 0.00156328 5.54984e-005 1 Rec. latt. ga* 125.161517 125.200038 0.0385213 3.53494e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.104233 -0.015464 0.050053 ( 0.000062 0.000086 0.000102 ) 0.087621 -0.167129 0.063657 ( 0.000056 0.000077 0.000091 ) 0.055257 -0.023988 0.122747 ( 0.000078 0.000107 0.000127 ) M - matrix: 0.021595 -0.014358 0.007143 ( 0.000018 0.000016 0.000018 ) -0.014358 0.028747 -0.014357 ( 0.000016 0.000026 0.000021 ) 0.007143 -0.014357 0.021624 ( 0.000018 0.000021 0.000035 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.906(4) 5.909(4) 5.900(6) 60.03(9) 89.89(7) 59.99(7) V = 145.8(2) UB - matrix: -0.104233 -0.015464 0.050053 ( 0.000062 0.000086 0.000102 ) 0.087621 -0.167129 0.063657 ( 0.000056 0.000077 0.000091 ) 0.055257 -0.023988 0.122747 ( 0.000078 0.000107 0.000127 ) M - matrix: 0.021595 -0.014358 0.007143 ( 0.000018 0.000016 0.000018 ) -0.014358 0.028747 -0.014357 ( 0.000016 0.000026 0.000021 ) 0.007143 -0.014357 0.021624 ( 0.000018 0.000021 0.000035 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.906(4) 5.909(4) 5.900(6) 60.03(9) 89.89(7) 59.99(7) V = 145.8(2) UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166927 0.063479 ( 0.000061 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028680 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021533 ( 0.000019 0.000023 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) Cycle 1 - Res: 0.025614, da=0.021748, sx=0.002471, sy=0.002540, h=0.004588, k=0.007503, l=0.009655, LM=0.000000 Cycle 2 - Res: 0.026039, da=0.022543, sx=0.001995, sy=0.001954, h=0.004102, k=0.007328, l=0.009566, LM=0.000000 L.-M. par. = 0.00010 Cycle 3 - Res: 0.025990, da=0.022490, sx=0.001985, sy=0.001959, h=0.004102, k=0.007325, l=0.009559, LM=0.000100 Cycle 4 - Res: 0.025998, da=0.022501, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000010 Cycle 5 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000001 Cycle 6 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Cycle 7 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Cycle 8 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Cycle 9 - Res: 0.025997, da=0.022499, sx=0.001986, sy=0.001958, h=0.004102, k=0.007326, l=0.009559, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 52.816032 -0.183968 5.51201e-005 1 Det. Offset X 1028.284000 1027.908445 -0.375555 0.000501098 1 Det. Offset Y 1027.509000 1027.651688 0.142688 0.00162899 1 Det. Rot. X 0.746000 0.638248 -0.107752 3.57389e-005 1 Det. Rot. Y -0.076000 -0.115053 -0.0390533 7.16055e-005 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 0.009374 0.0192136 4.12621e-005 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -5.644525 -5.710224 -0.0656995 4.49769e-005 1 Cryst. Rot. Y 22.061600 22.088325 0.026725 2.96745e-005 1 Cryst. Rot. Z -139.982823 -139.938891 0.0439325 3.14781e-005 1 Rec. latt. a* 0.206978 0.207151 0.000173153 1.09299e-007 1 Rec. latt. b* 0.238759 0.239022 0.000262158 1.58196e-007 1 Rec. latt. c* 0.206880 0.207351 0.000471469 1.71032e-007 1 Rec. latt. al* 125.155883 125.167044 0.0111602 6.47744e-005 1 Rec. latt. be* 70.693937 70.695500 0.00156328 5.54984e-005 1 Rec. latt. ga* 125.161517 125.200038 0.0385213 3.53494e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.104233 -0.015464 0.050053 ( 0.000062 0.000086 0.000102 ) 0.087621 -0.167129 0.063657 ( 0.000056 0.000077 0.000091 ) 0.055257 -0.023988 0.122747 ( 0.000078 0.000107 0.000127 ) M - matrix: 0.021595 -0.014358 0.007143 ( 0.000018 0.000016 0.000018 ) -0.014358 0.028747 -0.014357 ( 0.000016 0.000026 0.000021 ) 0.007143 -0.014357 0.021624 ( 0.000018 0.000021 0.000035 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.906(4) 5.909(4) 5.900(6) 60.03(9) 89.89(7) 59.99(7) V = 145.8(2) UB - matrix: -0.104233 -0.015464 0.050053 ( 0.000062 0.000086 0.000102 ) 0.087621 -0.167129 0.063657 ( 0.000056 0.000077 0.000091 ) 0.055257 -0.023988 0.122747 ( 0.000078 0.000107 0.000127 ) M - matrix: 0.021595 -0.014358 0.007143 ( 0.000018 0.000016 0.000018 ) -0.014358 0.028747 -0.014357 ( 0.000016 0.000026 0.000021 ) 0.007143 -0.014357 0.021624 ( 0.000018 0.000021 0.000035 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.906(4) 5.909(4) 5.900(6) 60.03(9) 89.89(7) 59.99(7) V = 145.8(2) UB - matrix: -0.104202 -0.015455 0.049806 ( 0.000068 0.000094 0.000112 ) 0.087489 -0.166927 0.063479 ( 0.000061 0.000084 0.000099 ) 0.055142 -0.024011 0.122565 ( 0.000078 0.000108 0.000128 ) M - matrix: 0.021553 -0.014318 0.007122 ( 0.000020 0.000017 0.000019 ) -0.014318 0.028680 -0.014309 ( 0.000017 0.000029 0.000023 ) 0.007122 -0.014309 0.021533 ( 0.000019 0.000023 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.910(4) 5.914(4) 5.912(6) 60.03(9) 89.92(7) 60.02(8) V = 146.3(2) Cycle 1 - Res: 0.025614, da=0.021748, sx=0.002471, sy=0.002540, h=0.004588, k=0.007503, l=0.009655, LM=0.000000 Cycle 2 - Res: 0.025772, da=0.021943, sx=0.002259, sy=0.002079, h=0.004253, k=0.007546, l=0.009912, LM=0.000000 Cycle 3 - Res: 0.025643, da=0.021837, sx=0.002198, sy=0.002077, h=0.004253, k=0.007526, l=0.009840, LM=0.000000 Cycle 4 - Res: 0.025655, da=0.021851, sx=0.002209, sy=0.002072, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Cycle 5 - Res: 0.025652, da=0.021848, sx=0.002206, sy=0.002073, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Cycle 6 - Res: 0.025653, da=0.021849, sx=0.002207, sy=0.002072, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Cycle 7 - Res: 0.025652, da=0.021849, sx=0.002207, sy=0.002072, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Cycle 8 - Res: 0.025652, da=0.021849, sx=0.002207, sy=0.002072, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Cycle 9 - Res: 0.025652, da=0.021849, sx=0.002207, sy=0.002072, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Cycle 10 - Res: 0.025652, da=0.021849, sx=0.002207, sy=0.002072, h=0.004253, k=0.007527, l=0.009838, LM=0.000000 Model change (all parameters): Omega Offset 0.002850 0.002850 0 0 0 Kappa Offset -0.132400 -0.132400 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.021780 50.021780 0 0 0 Beta Value -0.006110 -0.006110 0 0 0 Theta Offset -0.148000 -0.148000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.284000 1027.326497 -0.957503 0.000431854 1 Det. Offset Y 1027.509000 1025.644731 -1.86427 0.000462018 1 Det. Rot. X 0.746000 0.746000 0 0 0 Det. Rot. Y -0.076000 -0.076000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.009840 -0.009840 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -5.644525 -5.601239 0.0432861 3.38836e-005 1 Cryst. Rot. Y 22.061600 22.103220 0.0416198 2.28107e-005 1 Cryst. Rot. Z -139.982823 -139.986452 -0.00362924 2.47177e-005 1 Rec. latt. a* 0.206978 0.206887 -9.17411e-005 7.70472e-008 1 Rec. latt. b* 0.238759 0.238722 -3.69751e-005 1.14511e-007 1 Rec. latt. c* 0.206880 0.207122 0.000242171 1.31366e-007 1 Rec. latt. al* 125.155883 125.252651 0.0967671 5.58102e-005 1 Rec. latt. be* 70.693937 70.633212 -0.0607251 4.89729e-005 1 Rec. latt. ga* 125.161517 125.225943 0.0644265 3.22646e-005 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 UB - matrix: -0.104160 -0.015332 0.049802 ( 0.000063 0.000087 0.000102 ) 0.087412 -0.166881 0.063604 ( 0.000057 0.000079 0.000093 ) 0.055227 -0.024260 0.122680 ( 0.000081 0.000112 0.000132 ) M - matrix: 0.021540 -0.014330 0.007148 ( 0.000019 0.000016 0.000019 ) -0.014330 0.028673 -0.014354 ( 0.000016 0.000027 0.000022 ) 0.007148 -0.014354 0.021576 ( 0.000019 0.000022 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.915(4) 5.923(4) 5.913(6) 59.96(9) 89.90(7) 60.00(7) V = 146.5(2) UB - matrix: -0.104160 -0.015332 0.049802 ( 0.000063 0.000087 0.000102 ) 0.087412 -0.166882 0.063604 ( 0.000057 0.000079 0.000093 ) 0.055227 -0.024260 0.122680 ( 0.000081 0.000112 0.000132 ) M - matrix: 0.021540 -0.014330 0.007148 ( 0.000019 0.000016 0.000019 ) -0.014330 0.028673 -0.014354 ( 0.000016 0.000027 0.000022 ) 0.007148 -0.014354 0.021576 ( 0.000019 0.000022 0.000036 ) UB fit with 89 obs out of 90 (total:90,skipped:0) (98.89%) unit cell: 5.915(4) 5.923(4) 5.913(6) 59.96(9) 89.90(7) 60.00(7) V = 146.5(2) WD P/CAL INFO: D:\Data\xs1715a\pre_xs1715a_cracker.par written Instrument model: dd: 53.00, x0: 1027.33, y0: 1025.64, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" 395 peak differences on 15 frames put into peak table Writing tabbin file: "D:\Data\xs1715a\pre_xs1715a_peakhunt" WD P/CAL INFO: D:\Data\xs1715a\pre_xs1715a_cracker.par written Instrument model: dd: 53.00, x0: 1027.33, y0: 1025.64, beam: -0.01, o0: 0.00, t0: -0.15, k0: -0.13 CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! STRATEGY INFO: Returned from lattice wizard STRATEGY INFO: User requested 'recompute intensity statistics' ******************************************************************************************************* Auto analyse stage: BRAVAIS LATTICE FINDING (Wed Mar 28 12:09:45 2018) ******************************************************************************************************* Bravais lattice type: P PROFFITINTANAL - intensity and 3D mosaicity analysis PROFFITINTANAL - Started at Wed Mar 28 12:09:45 2018 Experiment file name: D:\Data\xs1715a\pre_xs1715a Maximum reflection width (in deg): 1.00 I/sigma threshold: 7.00 UB - matrix: -0.104160 -0.015332 0.049802 ( 0.000063 0.000087 0.000102 ) 0.087412 -0.166882 0.063604 ( 0.000057 0.000079 0.000093 ) 0.055227 -0.024260 0.122680 ( 0.000081 0.000112 0.000132 ) M - matrix: 0.021540 -0.014330 0.007148 ( 0.000019 0.000016 0.000019 ) -0.014330 0.028673 -0.014354 ( 0.000016 0.000027 0.000022 ) 0.007148 -0.014354 0.021576 ( 0.000019 0.000022 0.000036 ) unit cell: 5.915(4) 5.923(4) 5.913(6) 59.96(9) 89.90(7) 60.00(7) V = 146.5(2) Lattice type P used No peaks collected! TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 2.06, I/sigma target: 15.01, merged I/sigma: 15.01 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.600, Laue group: 1, Friedel couples equivalent: TRUE, absence type: F only completeness: TRUE, DD: 53.00, exp time: 2.00, scan width: 1.00, skip correlation: FALSE executing mode: DCSTRATEGY, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5 UB factor: 1.000 mat UB: -0.104160 -0.015332 0.049802 0.087412 -0.166882 0.063604 0.055227 -0.024260 0.122680 direct lattice (a, b, c) = (5.915, 5.923, 5.913), (alpha, beta, gamma) = (59.955, 89.895, 59.996) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) run stype omega theta kappa phi sstart send range axis 1 O 0.00 30.79 19.00 150.00 -9.00 46.00 55.00 --- hklmax 9 9 9 completeness table (Laue group: F1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.32 11 34 1.00 32.35 11 1.26 - 1.02 11 34 1.00 32.35 11 1.02 - 0.93 7 34 1.00 20.59 7 0.93 - 0.82 8 34 1.00 23.53 8 0.82 - 0.78 5 34 1.00 14.71 5 0.78 - 0.71 7 34 1.00 20.59 7 0.71 - 0.70 5 34 1.00 14.71 5 0.70 - 0.65 7 34 1.00 20.59 7 0.65 - 0.63 5 34 1.00 14.71 5 0.63 - 0.60 4 35 1.00 11.43 4 --------------------------------------------------------------- 5.92 - 0.60 70 341 1.00 20.53 70 coverage table (Laue group: F1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.26 12 68 1.00 17.65 12 1.26 - 1.02 10 68 1.00 14.71 10 1.02 - 0.93 7 68 1.00 10.29 7 0.93 - 0.82 8 68 1.00 11.76 8 0.82 - 0.78 5 68 1.00 7.35 5 0.78 - 0.71 7 68 1.00 10.29 7 0.71 - 0.70 6 68 1.00 8.82 6 0.70 - 0.65 6 68 1.00 8.82 6 0.65 - 0.63 5 68 1.00 7.35 5 0.63 - 0.60 4 69 1.00 5.80 4 --------------------------------------------------------------- 5.92 - 0.60 70 681 1.00 10.28 70 STRATEGY DETAILS: theta settings: 1, abs minimum theta: 30.79, abs maximum theta: 30.79, max resolution: 0.575 CCD PAR INFO: Mode kept - Atlas 4x4 binning 512x512 pixels -----------------------STRATEGY: used parameters---------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:23) Res: 0.600, Laue group: 1, Friedel couples equivalent: TRUE,absence type: P DD: 53.00, strategy mode: 100% complete redundant data, wanted redundancy: 3.30, wanted total time (min) 0 phi scan: FALSE,phi scan only: FALSE, kappa ranges: symmetric kappa ranges Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5 scan width: 1.00, exposure time (sec): 2.06 e1: 0.95, e2: 1.40, e3: 1.55, 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 -0.104160 -0.015332 0.049802 0.087412 -0.166882 0.063604 0.055227 -0.024260 0.122680 UM S -1.0415975E-001 -1.5331659E-002 4.9801747E-002 8.7411979E-002 -1.6688158E-001 6.3603911E-002 5.5226856E-002 -2.4260092E-002 1.2267972E-001 "strategy, constraint" direct lattice (a, b, c) = (5.915, 5.923, 5.913), (alpha, beta, gamma) = (59.955, 89.895, 59.996) dd: 53.00 detector rims: for theta 30.79:(9,9) (128,9) (256,9) (384,9) (500,12) (502,256) (500,500) (384,503) (256,503) (128,503) (11,503) (6,256) for theta -30.79:(12,12) (128,9) (256,9) (384,9) (503,9) (506,256) (503,503) (384,503) (256,503) (128,503) (14,500) (10,256) SETTING GENERATION MODULE (access): number of settings from "axis first" algorithm: 0 number of fixed omega settings: 96 number of fixed phi settings: 0 number of appended settings: 0 number of generated settings: 96 RIGAKU OXFORD DIFFRACTION: STRATEGY3D - Fast strategy module - 2008-2017 (version: 3.1) # accessible uniques 1370/1370, possible completeness: 100.00% # accessible P1s 2739/2740, possible coverage: 99.96% # seeds in decision tree: 96 # kappa constr seeds in decision tree: 24 # axis seeds in decision tree: 0 DECISION TREE: run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -30.79 -77.00 -150.00 -107.00 2.00 109.00 --- 2.06 2 O 0.00 30.79 -57.00 60.00 -41.00 59.00 100.00 --- 2.06 3 O 0.00 30.79 -57.00 -60.00 -41.00 59.00 100.00 --- 2.06 4 O 0.00 30.79 77.00 150.00 -2.00 107.00 109.00 --- 2.06 5 O 0.00 30.79 57.00 90.00 3.00 103.00 100.00 --- 2.06 6 O 0.00 -30.79 -77.00 -120.00 -107.00 2.00 109.00 --- 2.06 6 runs, 627.00 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 -77.00 -120.00 -100.00 -3.00 97.00 --- 2.06 2 O 0.00 -30.79 -77.00 -150.00 -106.00 -79.00 27.00 --- 2.06 3 O 0.00 -30.79 -77.00 -150.00 -53.00 -24.00 29.00 --- 2.06 4 O 0.00 30.79 -57.00 -60.00 -35.00 59.00 94.00 --- 2.06 5 O 0.00 30.79 57.00 90.00 11.00 103.00 92.00 --- 2.06 6 O 0.00 30.79 77.00 150.00 1.00 87.00 86.00 --- 2.06 6 runs, 425.00 deg ------------REDUNDANCY ALG STARTED-------------- 6 runs, 425 deg Limits: redundancy: 3.30, coverage: 0.00% redundancy: 1.66, coverage: 60.58% Extended run list to reach redundancy/coverage threshold run stype omega theta kappa phi sstart send range axis exp time 1 O 0.00 -30.79 -77.00 -120.00 -107.00 2.00 109.00 --- 2.06 2 O 0.00 -30.79 -77.00 -150.00 -107.00 2.00 109.00 --- 2.06 3 O 0.00 30.79 -57.00 -60.00 -41.00 59.00 100.00 --- 2.06 4 O 0.00 30.79 57.00 90.00 3.00 103.00 100.00 --- 2.06 5 O 0.00 30.79 77.00 150.00 -2.00 107.00 109.00 --- 2.06 6 O 0.00 30.79 57.00 0.00 3.00 103.00 100.00 --- 2.06 7 O 0.00 30.79 -57.00 -150.00 -41.00 53.00 94.00 --- 2.06 8 O 0.00 30.79 -57.00 120.00 -41.00 59.00 100.00 --- 2.06 8 runs, 821 deg redundancy: 3.30, coverage: 93.72% ------------REDUNDANCY ALG ENDED-------------- TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 2.06, I/sigma target: 15.78, merged I/sigma: 29.14 -----------------------COVERAGE: used parameters------------------------------------- CrysAlis 39.29c (release 19-06-2017) (compiled Jun 19 2017,17:34:22) Res: 0.600, Laue group: 1, Friedel couples equivalent: TRUE, absence type: P only completeness: FALSE, DD: 53.00, exp time: 2.06, 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: -0.104160 -0.015332 0.049802 0.087412 -0.166882 0.063604 0.055227 -0.024260 0.122680 direct lattice (a, b, c) = (5.915, 5.923, 5.913), (alpha, beta, gamma) = (59.955, 89.895, 59.996) ------------------------------------------------------------------------------------- RIGAKU OXFORD DIFFRACTION COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2017 (version: 1.30) hklmax 9 9 9 completeness table (Laue group: P1, Friedel couples are equivalent) range data theory redun '%' total 5.92 - 1.32 137 137 4.50 100.00 617 1.32 - 1.02 137 137 4.19 100.00 574 1.02 - 0.91 137 137 3.92 100.00 537 0.91 - 0.82 137 137 3.65 100.00 500 0.82 - 0.76 137 137 3.31 100.00 454 0.76 - 0.72 137 137 3.04 100.00 416 0.72 - 0.68 137 137 2.80 100.00 384 0.68 - 0.65 137 137 2.75 100.00 377 0.65 - 0.63 137 137 2.49 100.00 341 0.63 - 0.60 137 137 2.40 100.00 329 --------------------------------------------------------------- 5.92 - 0.60 1370 1370 3.31 100.00 4529 coverage table (Laue group: P1, Friedel couples are not equivalent) range data theory redun '%' total 5.92 - 1.32 260 274 2.37 94.89 617 1.32 - 1.02 270 274 2.13 98.54 574 1.02 - 0.91 270 274 1.99 98.54 537 0.91 - 0.82 268 274 1.87 97.81 500 0.82 - 0.76 263 274 1.73 95.99 454 0.76 - 0.72 258 274 1.61 94.16 416 0.72 - 0.68 248 274 1.55 90.51 384 0.68 - 0.65 251 274 1.50 91.61 377 0.65 - 0.63 241 274 1.41 87.96 341 0.63 - 0.60 239 274 1.38 87.23 329 --------------------------------------------------------------- 5.92 - 0.60 2568 2740 1.76 93.72 4529 TIME PREDICTION INFO: Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp. Avg exp time: 2.06, I/sigma target: 15.78, merged I/sigma: 29.14 STRATEGY DETAILS: theta settings: 2, abs minimum theta: 30.79, abs maximum theta: 30.79, max resolution: 0.575 DELETE INFO: Deleting strattmp files... (D:\Data\xs1715a\pre_xs1715a*.strattmp) Strategy thread finished -------------------EXPERIMENT TAB SUMMARY------------------- CELL Niggli 1 cubic P 98.889 %(89/90) 5.915(4) 5.923(4) 5.913(6) 59.96(9) 89.90(7) 60.00(7) V = 146.5(2) INTENSITY STATISTICS (FULLS) 0.60A N=9 min=0.61A max=1.30A I/sig=16.39 obs=33.3% I/sigo=46.71 time for I/sig=15.00= 2.5 MOSAICITY avg mosaicity=1.18 (deg) #partials used=153 ------------------------------------------------------------ AUTO INFO: Finished at Wed Mar 28 12:10:36 2018