03-Apr-2008 11:22 ---------------- X-Area summary file created --------------- Parameter file : D:\Cheubr\cheubrm 03-Apr-2008 11:24 ------------------- Begin of measurement ------------------- Wavelength [Å] : 0.71073 Tube power [kW] : 2.25 Tube voltage [kV] : 50 Tube current [mA] : 45 Collimator size [mm] : 0.5 Temperature [K] : 293.00 Detector distance [mm] : 80.0 Pixelsize [mm] : 0.150 Scanradius [mm] : 4.0 - 170.0 Filter usage : when needed 2theta range : 2.86 - 64.80 d(hkl) range [Å] : 14.228 - 0.663 Run #1 Phi : 0.0 Omega range : 0.0 - 180.0 Omega increment : 1.5 Exposure time [min] : 2.5 Frames : 120 Run #2 Phi : 90.0 Omega range : 0.0 - 180.0 Omega increment : 1.5 Exposure time [min] : 2.5 Frames : 120 First frame to process is frame 1 from run 1 03-Apr-2008 13:28 ----------------------- Peak search ------------------------ Selected runs/frames ( available: 0 runs, 24 frames ) : Run 1 Frames 1, 24 Min, max I/Sigma : 6.0, 0.0 Grid : 6 N-Skip : 0 Min, max 2Theta : 4.0, 65.0 New peaklist : Yes 1321 Peaks found, deleted 148, independent 1118 03-Apr-2008 13:28 ---------------------- Index results ----------------------- Number of peaks used/selected = 1118 out of 1118 Initial cell : 6.763 8.153 10.031 93.38 90.05 90.09 552.2 Final cell : 8.153 6.763 10.031 89.95 93.38 89.91 552.2 Lattice type : Monoclinic P Indexed peaks: 1033 ( 92.4 % ) Orienting matrix : 0.070655 0.120264 0.011163 0.054170 -0.057699 0.083241 0.084669 -0.063782 -0.054038 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1033 out of 1118 Min, max 2Theta : 6.17, 64.42 Crystal system : Monoclinic Cell : 8.1583 6.7634 10.0221 90.000 93.352 90.000 552.05 Esds : 0.0033 0.0023 0.0043 0.000 0.034 0.000 0.38 Fit : 0.0090 Orienting matrix : 0.070702 0.120324 0.011197 0.054084 -0.057614 0.083274 0.084572 -0.063746 -0.054130 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1033 out of 1118 Min, max 2Theta : 6.17, 64.42 Crystal system : Monoclinic Cell : 8.1579 6.7634 10.0218 90.000 93.356 90.000 552.01 Esds : 0.0033 0.0023 0.0043 0.000 0.034 0.000 0.38 Fit : 0.0090 Orienting matrix : 0.070704 0.120325 0.011200 0.054090 -0.057613 0.083279 0.084574 -0.063744 -0.054128 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1033 out of 1118 Min, max 2Theta : 6.17, 64.42 Crystal system : Monoclinic Cell : 8.1579 6.7634 10.0218 90.000 93.356 90.000 552.01 Esds : 0.0033 0.0023 0.0043 0.000 0.034 0.000 0.38 Fit : 0.0090 Orienting matrix : 0.070704 0.120325 0.011200 0.054090 -0.057613 0.083279 0.084574 -0.063744 -0.054128 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1033 out of 1118 Min, max 2Theta : 6.17, 64.42 Crystal system : Monoclinic Cell : 8.1579 6.7634 10.0218 90.000 93.356 90.000 552.01 Esds : 0.0033 0.0023 0.0043 0.000 0.034 0.000 0.38 Fit : 0.0090 Orienting matrix : 0.070704 0.120325 0.011200 0.054090 -0.057613 0.083279 0.084574 -0.063744 -0.054128 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1033 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1562 6.7648 10.0191 90.000 93.370 90.000 551.85 Esds : 0.0033 0.0022 0.0043 0.000 0.034 0.000 0.37 Fit : 0.0090 Orienting matrix : 0.070711 0.120309 0.011204 0.054106 -0.057578 0.083319 0.084598 -0.063736 -0.054119 Crystal displacement (Y) : -0.1326 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1031 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1564 6.7647 10.0194 90.000 93.371 90.000 551.87 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070705 0.120315 0.011205 0.054097 -0.057569 0.083323 0.084605 -0.063738 -0.054108 Crystal displacement (Y) : -0.1308 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1031 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1559 6.7652 10.0181 90.000 93.375 90.000 551.80 Esds : 0.0033 0.0022 0.0043 0.000 0.034 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070708 0.120309 0.011206 0.054104 -0.057559 0.083337 0.084610 -0.063735 -0.054109 Crystal displacement (Y) : -0.1308 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1029 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1562 6.7651 10.0190 90.000 93.373 90.000 551.87 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0088 Orienting matrix : 0.070704 0.120311 0.011206 0.054093 -0.057558 0.083332 0.084613 -0.063738 -0.054099 Crystal displacement (Y) : -0.1264 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1564 6.7651 10.0196 90.000 93.370 90.000 551.91 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0088 Orienting matrix : 0.070701 0.120312 0.011206 0.054084 -0.057556 0.083330 0.084617 -0.063738 -0.054094 Crystal displacement (Y) : -0.1295 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1559 6.7656 10.0183 90.000 93.375 90.000 551.84 Esds : 0.0033 0.0022 0.0043 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070704 0.120306 0.011207 0.054092 -0.057545 0.083344 0.084621 -0.063735 -0.054096 Crystal displacement (Y) : -0.1295 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1031 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1562 6.7656 10.0196 90.000 93.370 90.000 551.94 Esds : 0.0033 0.0022 0.0043 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070703 0.120301 0.011207 0.054080 -0.057549 0.083332 0.084621 -0.063737 -0.054090 Crystal displacement (Y) : -0.1289 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1031 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1557 6.7661 10.0183 90.000 93.374 90.000 551.87 Esds : 0.0033 0.0022 0.0043 0.000 0.034 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070707 0.120295 0.011207 0.054088 -0.057539 0.083346 0.084625 -0.063733 -0.054092 Crystal displacement (Y) : -0.1289 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1565 6.7654 10.0198 90.000 93.369 90.000 551.96 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0088 Orienting matrix : 0.070696 0.120308 0.011205 0.054076 -0.057545 0.083332 0.084623 -0.063737 -0.054086 Crystal displacement (Y) : -0.1295 03-Apr-2008 13:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1560 6.7659 10.0185 90.000 93.373 90.000 551.89 Esds : 0.0033 0.0022 0.0043 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070700 0.120302 0.011206 0.054084 -0.057535 0.083346 0.084627 -0.063734 -0.054088 Crystal displacement (Y) : -0.1295 03-Apr-2008 13:29 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1566 6.7656 10.0198 90.000 93.368 90.000 551.98 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0088 Orienting matrix : 0.070695 0.120306 0.011204 0.054073 -0.057541 0.083333 0.084624 -0.063736 -0.054084 Crystal displacement (Y) : -0.1289 03-Apr-2008 13:29 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1561 6.7661 10.0186 90.000 93.373 90.000 551.91 Esds : 0.0033 0.0022 0.0043 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070699 0.120300 0.011205 0.054081 -0.057531 0.083347 0.084628 -0.063733 -0.054086 Crystal displacement (Y) : -0.1289 03-Apr-2008 13:29 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1566 6.7657 10.0199 90.000 93.368 90.000 552.00 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0088 Orienting matrix : 0.070694 0.120304 0.011204 0.054071 -0.057537 0.083334 0.084625 -0.063736 -0.054082 Crystal displacement (Y) : -0.1283 03-Apr-2008 13:29 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1561 6.7662 10.0186 90.000 93.372 90.000 551.93 Esds : 0.0033 0.0022 0.0043 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070697 0.120298 0.011204 0.054079 -0.057527 0.083347 0.084629 -0.063732 -0.054084 Crystal displacement (Y) : -0.1283 03-Apr-2008 13:29 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.21, 64.44 Crystal system : Monoclinic Cell : 8.1567 6.7659 10.0199 90.000 93.367 90.000 552.02 Esds : 0.0033 0.0022 0.0042 0.000 0.033 0.000 0.37 Fit : 0.0088 Orienting matrix : 0.070692 0.120302 0.011203 0.054069 -0.057534 0.083334 0.084626 -0.063735 -0.054081 Crystal displacement (Y) : -0.1289 03-Apr-2008 13:29 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 1030 out of 1118 Min, max 2Theta : 6.16, 64.45 Crystal system : Monoclinic Cell : 8.1562 6.7663 10.0187 90.000 93.371 90.000 551.95 Esds : 0.0033 0.0022 0.0043 0.000 0.033 0.000 0.37 Fit : 0.0089 Orienting matrix : 0.070696 0.120296 0.011203 0.054077 -0.057525 0.083347 0.084630 -0.063732 -0.054083 Crystal displacement (Y) : -0.1289 03-Apr-2008 13:31 ----------------- Integrate (Optimisation) ----------------- Number of frames: 3 Individual A, B, EMS: 21.0, 0.0, 0.016 (run 1, frame 1) 25.0, 10.0, 0.070 (1, 13) 25.0, 8.0, 0.070 (1, 24) Average A, B and EMS: 23.7, 6.0, 0.052 Standard errors: 1.9, 4.3, 0.025 03-Apr-2008 13:32 ----------------------- Integration ------------------------ Domains: D:\Cheubr\cheubrm.x Runs/frames: Available: 0 run(s), 24 frames Selected: Run 1 Frames 1 - 24 Run 2 Frames 1 - 0 Switches: Refine matrix: ON Use filter frames: ON, filter factor 10.0155 Overlap check: ON, 2 % tolerance Direction cosines: ON Apply q vectors: OFF Apply shading masks: OFF Apply beamstop mask: OFF Profiles: elliptical Control reflections: Minimum number: 10 Maximum number: 50 I/sigma limit: 6.0 Parameters: Coefficient A: 18.0 Coefficient B: 3.0 EMS: 0.040 Main statistics: Mean intensity: 2109 - 6951 Control refl.: 28 - 56 Mean chi^2*10000: 0.10 - 0.32 Cell volume: 551.2 - 554.5 Delta(max) [%]: 0.2 0.2 0.4 0.5 0.3 0.2 0.5 Scale factor: 0.093221, proposed: 0.093221 hkl output: D:\Cheubr\cheubrm.hkl Overlapped: 0 (rejected) Overflowed: 0 (omitted but x file) Lorentz zone: 4 (omitted but x file) Saved reflections: 1113 (1117 into x file) Mean Fo2/sigma: 12.1 Mean Fo2: 705.4 03-Apr-2008 13:32 --------------------- Cell refinement ---------------------- Number of control reflections used = 1027 out of 1027 Min, max 2Theta : 6.64, 64.31 Crystal system : Monoclinic Cell : 8.1473 6.7654 10.0428 90.000 93.470 90.000 552.54 Esds : 0.0018 0.0012 0.0024 0.000 0.019 0.000 0.21 Fit : 0.0049 Orienting matrix : 0.070838 0.120269 0.011243 0.054327 -0.057681 0.083103 0.084563 -0.063691 -0.054027 03-Apr-2008 13:32 --------------------- Cell refinement ---------------------- Number of control reflections used = 1027 out of 1027 Min, max 2Theta : 6.64, 64.31 Crystal system : Monoclinic Cell : 8.1473 6.7654 10.0428 90.000 93.470 90.000 552.54 Esds : 0.0018 0.0012 0.0024 0.000 0.019 0.000 0.21 Fit : 0.0049 Orienting matrix : 0.070838 0.120269 0.011243 0.054327 -0.057681 0.083103 0.084563 -0.063691 -0.054027 03-Apr-2008 13:32 --------------------- Cell refinement ---------------------- Number of control reflections used = 1027 out of 1027 Min, max 2Theta : 6.64, 64.31 Crystal system : Monoclinic Cell : 8.1473 6.7654 10.0428 90.000 93.470 90.000 552.54 Esds : 0.0018 0.0012 0.0024 0.000 0.019 0.000 0.21 Fit : 0.0049 Orienting matrix : 0.070838 0.120269 0.011243 0.054327 -0.057681 0.083103 0.084563 -0.063691 -0.054027 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.29, 64.52 Crystal system : Monoclinic Cell : 8.1655 6.7525 10.0347 90.000 93.425 90.000 552.31 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0083 Orienting matrix : 0.070628 0.120539 0.011217 0.053881 -0.057511 0.083351 0.084618 -0.063986 -0.053789 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 683 out of 745 Min, max 2Theta : 6.27, 64.51 Crystal system : Monoclinic Cell : 8.1646 6.7544 10.0321 90.000 93.440 90.000 552.24 Esds : 0.0042 0.0027 0.0049 0.000 0.040 0.000 0.45 Fit : 0.0084 Orienting matrix : 0.070647 0.120499 0.011219 0.053904 -0.057494 0.083380 0.084611 -0.063983 -0.053797 Crystal displacement (Y) : -0.1151 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 680 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1649 6.7545 10.0312 90.000 93.446 90.000 552.22 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0083 Orienting matrix : 0.070645 0.120498 0.011218 0.053912 -0.057491 0.083388 0.084600 -0.063984 -0.053801 Crystal displacement (Y) : -0.1058 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.21, 64.49 Crystal system : Monoclinic Cell : 8.1645 6.7549 10.0301 90.000 93.450 90.000 552.16 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0083 Orienting matrix : 0.070648 0.120492 0.011219 0.053920 -0.057484 0.083399 0.084603 -0.063981 -0.053804 Crystal displacement (Y) : -0.1058 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1652 6.7544 10.0307 90.000 93.444 90.000 552.20 Esds : 0.0041 0.0026 0.0047 0.000 0.039 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070641 0.120500 0.011218 0.053914 -0.057494 0.083389 0.084597 -0.063980 -0.053809 Crystal displacement (Y) : -0.1064 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.21, 64.49 Crystal system : Monoclinic Cell : 8.1648 6.7549 10.0298 90.000 93.449 90.000 552.17 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070646 0.120491 0.011219 0.053921 -0.057487 0.083399 0.084597 -0.063979 -0.053810 Crystal displacement (Y) : -0.1064 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1654 6.7544 10.0305 90.000 93.444 90.000 552.21 Esds : 0.0041 0.0026 0.0047 0.000 0.039 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070639 0.120499 0.011218 0.053915 -0.057496 0.083389 0.084593 -0.063978 -0.053812 Crystal displacement (Y) : -0.1070 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.21, 64.49 Crystal system : Monoclinic Cell : 8.1651 6.7549 10.0296 90.000 93.449 90.000 552.18 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070644 0.120490 0.011219 0.053922 -0.057489 0.083399 0.084593 -0.063978 -0.053813 Crystal displacement (Y) : -0.1070 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1656 6.7545 10.0304 90.000 93.444 90.000 552.22 Esds : 0.0041 0.0026 0.0047 0.000 0.039 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070638 0.120498 0.011218 0.053915 -0.057497 0.083389 0.084589 -0.063977 -0.053815 Crystal displacement (Y) : -0.1076 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.22, 64.49 Crystal system : Monoclinic Cell : 8.1653 6.7549 10.0295 90.000 93.449 90.000 552.18 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070643 0.120489 0.011219 0.053922 -0.057490 0.083399 0.084589 -0.063977 -0.053816 Crystal displacement (Y) : -0.1076 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1658 6.7545 10.0302 90.000 93.445 90.000 552.23 Esds : 0.0041 0.0026 0.0047 0.000 0.039 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070637 0.120498 0.011219 0.053915 -0.057498 0.083389 0.084586 -0.063976 -0.053817 Crystal displacement (Y) : -0.1076 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.22, 64.49 Crystal system : Monoclinic Cell : 8.1654 6.7550 10.0294 90.000 93.450 90.000 552.19 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070642 0.120489 0.011220 0.053922 -0.057491 0.083399 0.084587 -0.063975 -0.053817 Crystal displacement (Y) : -0.1076 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1659 6.7545 10.0301 90.000 93.445 90.000 552.23 Esds : 0.0041 0.0026 0.0047 0.000 0.039 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070636 0.120497 0.011219 0.053915 -0.057499 0.083389 0.084585 -0.063975 -0.053818 Crystal displacement (Y) : -0.1083 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.22, 64.50 Crystal system : Monoclinic Cell : 8.1656 6.7550 10.0293 90.000 93.450 90.000 552.20 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070641 0.120488 0.011220 0.053922 -0.057492 0.083399 0.084585 -0.063974 -0.053819 Crystal displacement (Y) : -0.1083 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.26, 64.51 Crystal system : Monoclinic Cell : 8.1660 6.7545 10.0301 90.000 93.445 90.000 552.24 Esds : 0.0041 0.0026 0.0047 0.000 0.039 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070635 0.120496 0.011220 0.053915 -0.057500 0.083389 0.084583 -0.063974 -0.053819 Crystal displacement (Y) : -0.1083 03-Apr-2008 15:28 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 679 out of 745 Min, max 2Theta : 6.22, 64.50 Crystal system : Monoclinic Cell : 8.1657 6.7550 10.0292 90.000 93.450 90.000 552.20 Esds : 0.0042 0.0027 0.0048 0.000 0.040 0.000 0.44 Fit : 0.0082 Orienting matrix : 0.070640 0.120488 0.011221 0.053922 -0.057493 0.083400 0.084583 -0.063973 -0.053819 Crystal displacement (Y) : -0.1083 03-Apr-2008 15:30 ----------------------- Integration ------------------------ Domains: D:\Cheubr\cheubrm.x Runs/frames: Available: 0 run(s), 47 frames Selected: Run 1 Frames 1 - 47 Run 2 Frames 1 - 0 Switches: Refine matrix: ON Use filter frames: ON, filter factor 10.0155 Overlap check: ON, 2 % tolerance Direction cosines: ON Apply q vectors: OFF Apply shading masks: OFF Apply beamstop mask: OFF Profiles: elliptical Control reflections: Minimum number: 10 Maximum number: 40 I/sigma limit: 6.0 Parameters: Coefficient A: 18.0 Coefficient B: 5.4 EMS: 0.052 Main statistics: Mean intensity: 1503 - 6513 Control refl.: 29 - 56 Mean chi^2*10000: 0.13 - 0.48 Cell volume: 551.7 - 556.1 Delta(max) [%]: 0.4 0.6 0.4 0.5 0.3 0.6 0.7 Scale factor: 0.0924517, proposed: 0.0924517 hkl output: D:\Cheubr\cheubrm.hkl Overlapped: 0 (rejected) Overflowed: 0 (omitted but x file) Lorentz zone: 23 (omitted but x file) Saved reflections: 2357 (2380 into x file) Mean Fo2/sigma: 10.7 Mean Fo2: 695.6 03-Apr-2008 16:56 ----------------------- Peak search ------------------------ Selected runs/frames ( available: 0 runs, 64 frames ) : Run 1 Frames 1, 64 Min, max I/Sigma : 6.0, 0.0 Grid : 6 N-Skip : 0 Min, max 2Theta : 4.0, 65.0 New peaklist : Yes 3557 Peaks found, deleted 413, independent 2950 03-Apr-2008 16:56 ---------------------- Index results ----------------------- Number of peaks used/selected = 2000 out of 2950 Initial cell : 6.760 8.160 13.296 131.14 89.90 90.15 552.3 Final cell : 8.167 6.756 10.029 90.04 93.41 89.88 552.4 Lattice type : Monoclinic P Indexed peaks: 2699 ( 91.5 % ) Orienting matrix : 0.070540 0.120363 0.011318 0.054004 -0.057722 0.083274 0.084576 -0.063969 -0.053984 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2699 out of 2950 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1722 6.7555 10.0209 90.000 93.368 90.000 552.28 Esds : 0.0020 0.0015 0.0026 0.000 0.021 0.000 0.23 Fit : 0.0092 Orienting matrix : 0.070606 0.120434 0.011286 0.053836 -0.057693 0.083355 0.084509 -0.063869 -0.054013 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2682 out of 2950 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1719 6.7550 10.0179 90.000 93.377 90.000 552.04 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.23 Fit : 0.0089 Orienting matrix : 0.070608 0.120446 0.011292 0.053850 -0.057694 0.083383 0.084506 -0.063872 -0.054025 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2681 out of 2950 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1718 6.7550 10.0178 90.000 93.379 90.000 552.03 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.23 Fit : 0.0089 Orienting matrix : 0.070609 0.120446 0.011293 0.053852 -0.057694 0.083385 0.084507 -0.063872 -0.054024 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2681 out of 2950 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1718 6.7550 10.0178 90.000 93.379 90.000 552.03 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.23 Fit : 0.0089 Orienting matrix : 0.070609 0.120446 0.011293 0.053852 -0.057694 0.083385 0.084507 -0.063872 -0.054024 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2681 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1684 6.7574 10.0152 90.000 93.416 90.000 551.82 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070635 0.120414 0.011296 0.053927 -0.057650 0.083424 0.084518 -0.063852 -0.054020 Crystal displacement (Y) : -0.1126 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2680 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1678 6.7574 10.0169 90.000 93.423 90.000 551.87 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070635 0.120419 0.011295 0.053949 -0.057649 0.083409 0.084519 -0.063842 -0.054013 Crystal displacement (Y) : -0.1182 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2680 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1673 6.7575 10.0181 90.000 93.429 90.000 551.92 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070635 0.120421 0.011296 0.053963 -0.057647 0.083399 0.084521 -0.063834 -0.054008 Crystal displacement (Y) : -0.1214 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2680 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1667 6.7582 10.0167 90.000 93.436 90.000 551.85 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070642 0.120410 0.011297 0.053975 -0.057635 0.083415 0.084523 -0.063831 -0.054009 Crystal displacement (Y) : -0.1214 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1670 6.7576 10.0188 90.000 93.433 90.000 551.94 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070634 0.120422 0.011297 0.053974 -0.057644 0.083393 0.084523 -0.063827 -0.054003 Crystal displacement (Y) : -0.1220 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2679 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1664 6.7583 10.0175 90.000 93.441 90.000 551.88 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070641 0.120412 0.011298 0.053986 -0.057632 0.083410 0.084524 -0.063825 -0.054003 Crystal displacement (Y) : -0.1220 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1669 6.7578 10.0195 90.000 93.436 90.000 551.98 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070633 0.120423 0.011298 0.053980 -0.057643 0.083388 0.084524 -0.063821 -0.053999 Crystal displacement (Y) : -0.1251 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1662 6.7584 10.0181 90.000 93.443 90.000 551.91 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070639 0.120412 0.011299 0.053991 -0.057631 0.083404 0.084526 -0.063819 -0.054000 Crystal displacement (Y) : -0.1251 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1668 6.7579 10.0199 90.000 93.438 90.000 552.01 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070632 0.120422 0.011299 0.053984 -0.057641 0.083385 0.084525 -0.063816 -0.053995 Crystal displacement (Y) : -0.1258 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1662 6.7586 10.0185 90.000 93.446 90.000 551.94 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070638 0.120412 0.011300 0.053995 -0.057629 0.083402 0.084527 -0.063814 -0.053997 Crystal displacement (Y) : -0.1258 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1667 6.7581 10.0202 90.000 93.440 90.000 552.03 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070631 0.120421 0.011300 0.053987 -0.057639 0.083383 0.084525 -0.063812 -0.053993 Crystal displacement (Y) : -0.1251 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1661 6.7587 10.0188 90.000 93.448 90.000 551.96 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070637 0.120410 0.011301 0.053998 -0.057627 0.083400 0.084528 -0.063810 -0.053995 Crystal displacement (Y) : -0.1251 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1667 6.7582 10.0204 90.000 93.442 90.000 552.05 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070629 0.120420 0.011301 0.053988 -0.057638 0.083382 0.084526 -0.063809 -0.053991 Crystal displacement (Y) : -0.1258 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1661 6.7589 10.0190 90.000 93.449 90.000 551.98 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070636 0.120409 0.011302 0.053999 -0.057626 0.083399 0.084528 -0.063807 -0.053993 Crystal displacement (Y) : -0.1258 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1667 6.7583 10.0206 90.000 93.443 90.000 552.07 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070628 0.120419 0.011302 0.053989 -0.057637 0.083381 0.084526 -0.063806 -0.053990 Crystal displacement (Y) : -0.1264 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1661 6.7590 10.0192 90.000 93.450 90.000 552.00 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070634 0.120408 0.011303 0.054000 -0.057625 0.083398 0.084528 -0.063804 -0.053991 Crystal displacement (Y) : -0.1264 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1668 6.7584 10.0207 90.000 93.444 90.000 552.09 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070627 0.120418 0.011303 0.053990 -0.057635 0.083380 0.084526 -0.063803 -0.053988 Crystal displacement (Y) : -0.1258 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2678 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1662 6.7591 10.0192 90.000 93.451 90.000 552.02 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070633 0.120407 0.011304 0.054001 -0.057623 0.083397 0.084528 -0.063801 -0.053990 Crystal displacement (Y) : -0.1258 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2680 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1668 6.7586 10.0207 90.000 93.445 90.000 552.10 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070626 0.120415 0.011304 0.053991 -0.057633 0.083381 0.084525 -0.063802 -0.053986 Crystal displacement (Y) : -0.1264 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2679 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1668 6.7587 10.0210 90.000 93.445 90.000 552.13 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070625 0.120415 0.011305 0.053990 -0.057634 0.083378 0.084526 -0.063799 -0.053986 Crystal displacement (Y) : -0.1270 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2679 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1662 6.7593 10.0196 90.000 93.452 90.000 552.06 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070631 0.120404 0.011306 0.054001 -0.057622 0.083395 0.084528 -0.063797 -0.053988 Crystal displacement (Y) : -0.1270 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2679 out of 2950 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1669 6.7588 10.0210 90.000 93.445 90.000 552.14 Esds : 0.0019 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070624 0.120413 0.011305 0.053991 -0.057633 0.083378 0.084526 -0.063797 -0.053985 Crystal displacement (Y) : -0.1270 03-Apr-2008 16:56 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 2679 out of 2950 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1663 6.7594 10.0196 90.000 93.452 90.000 552.07 Esds : 0.0020 0.0014 0.0025 0.000 0.020 0.000 0.22 Fit : 0.0088 Orienting matrix : 0.070630 0.120403 0.011307 0.054001 -0.057621 0.083395 0.084528 -0.063795 -0.053987 Crystal displacement (Y) : -0.1270 03-Apr-2008 16:58 ----------------------- Integration ------------------------ Domains: D:\Cheubr\cheubrm.x Runs/frames: Available: 0 run(s), 64 frames Selected: Run 1 Frames 1 - 64 Run 2 Frames 1 - 0 Switches: Refine matrix: ON Use filter frames: ON, filter factor 10.0155 Overlap check: ON, 2 % tolerance Direction cosines: ON Apply q vectors: OFF Apply shading masks: OFF Apply beamstop mask: OFF Profiles: elliptical Control reflections: Minimum number: 15 Maximum number: 60 I/sigma limit: 6.0 Parameters: Coefficient A: 20.0 Coefficient B: 4.0 EMS: 0.030 Main statistics: Mean intensity: 2266 - 9890 Control refl.: 28 - 56 Mean chi^2*10000: 0.08 - 0.36 Cell volume: 551.3 - 555.4 Delta(max) [%]: 0.5 0.3 0.4 0.3 0.2 0.5 0.6 Scale factor: 0.0927462, proposed: 0.0927462 hkl output: D:\Cheubr\cheubrm.hkl Overlapped: 0 (rejected) Overflowed: 0 (omitted but x file) Lorentz zone: 16 (omitted but x file) Saved reflections: 3419 (3435 into x file) Mean Fo2/sigma: 11.6 Mean Fo2: 686.3 03-Apr-2008 16:59 --------------------- Cell refinement ---------------------- Number of control reflections used = 2607 out of 2607 Min, max 2Theta : 6.25, 64.09 Crystal system : Monoclinic Cell : 8.1689 6.7611 10.0221 90.000 93.350 90.000 552.58 Esds : 0.0011 0.0008 0.0015 0.000 0.012 0.000 0.13 Fit : 0.0050 Orienting matrix : 0.070732 0.120254 0.011235 0.053871 -0.057702 0.083308 0.084450 -0.063915 -0.054072 03-Apr-2008 16:59 --------------------- Cell refinement ---------------------- Number of control reflections used = 2606 out of 2607 Min, max 2Theta : 6.25, 64.09 Crystal system : Monoclinic Cell : 8.1688 6.7611 10.0220 90.000 93.350 90.000 552.57 Esds : 0.0011 0.0008 0.0015 0.000 0.011 0.000 0.13 Fit : 0.0049 Orienting matrix : 0.070733 0.120254 0.011235 0.053871 -0.057703 0.083308 0.084450 -0.063916 -0.054071 03-Apr-2008 16:59 --------------------- Cell refinement ---------------------- Number of control reflections used = 2606 out of 2607 Min, max 2Theta : 6.25, 64.09 Crystal system : Monoclinic Cell : 8.1688 6.7611 10.0220 90.000 93.350 90.000 552.57 Esds : 0.0011 0.0008 0.0015 0.000 0.011 0.000 0.13 Fit : 0.0049 Orienting matrix : 0.070733 0.120254 0.011235 0.053871 -0.057703 0.083308 0.084450 -0.063916 -0.054071 03-Apr-2008 19:14 ----------------------- Peak search ------------------------ Selected runs/frames ( available: 0 runs, 90 frames ) : Run 1 Frames 1, 90 Min, max I/Sigma : 6.0, 0.0 Grid : 6 N-Skip : 0 Min, max 2Theta : 4.0, 65.0 New peaklist : Yes 5055 Peaks found, deleted 566, independent 4187 03-Apr-2008 19:15 ---------------------- Index results ----------------------- Number of peaks used/selected = 2000 out of 4187 Initial cell : 16.817 10.571 13.287 120.36 62.10 122.50 1655.1 Final cell : 8.171 6.754 10.030 90.04 93.45 89.96 552.5 Lattice type : Monoclinic P Indexed peaks: 3834 ( 91.6 % ) Orienting matrix : 0.070568 0.120454 0.011350 0.053936 -0.057659 0.083308 0.084522 -0.063918 -0.053926 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3834 out of 4187 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1720 6.7544 10.0277 90.000 93.423 90.000 552.51 Esds : 0.0018 0.0012 0.0022 0.000 0.018 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070592 0.120473 0.011319 0.053859 -0.057675 0.083341 0.084520 -0.063870 -0.053911 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3836 out of 4187 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1721 6.7542 10.0275 90.000 93.429 90.000 552.49 Esds : 0.0018 0.0012 0.0022 0.000 0.018 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070592 0.120476 0.011324 0.053862 -0.057677 0.083347 0.084518 -0.063871 -0.053907 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3836 out of 4187 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1721 6.7542 10.0275 90.000 93.429 90.000 552.49 Esds : 0.0018 0.0012 0.0022 0.000 0.018 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070592 0.120476 0.011324 0.053862 -0.057677 0.083347 0.084518 -0.063871 -0.053907 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3836 out of 4187 Min, max 2Theta : 4.87, 64.44 Crystal system : Monoclinic Cell : 8.1721 6.7542 10.0275 90.000 93.429 90.000 552.49 Esds : 0.0018 0.0012 0.0022 0.000 0.018 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070592 0.120476 0.011324 0.053862 -0.057677 0.083347 0.084518 -0.063871 -0.053907 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3836 out of 4187 Min, max 2Theta : 4.89, 64.45 Crystal system : Monoclinic Cell : 8.1702 6.7559 10.0249 90.000 93.454 90.000 552.34 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070611 0.120449 0.011325 0.053908 -0.057649 0.083380 0.084518 -0.063861 -0.053910 Crystal displacement (Y) : -0.1326 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3830 out of 4187 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1696 6.7565 10.0236 90.000 93.461 90.000 552.27 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070617 0.120440 0.011326 0.053921 -0.057638 0.083395 0.084520 -0.063858 -0.053912 Crystal displacement (Y) : -0.1326 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1697 6.7560 10.0251 90.000 93.458 90.000 552.33 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.19 Fit : 0.0089 Orienting matrix : 0.070612 0.120451 0.011324 0.053926 -0.057647 0.083376 0.084518 -0.063852 -0.053912 Crystal displacement (Y) : -0.1308 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1692 6.7566 10.0240 90.000 93.466 90.000 552.27 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0090 Orienting matrix : 0.070618 0.120441 0.011325 0.053937 -0.057637 0.083390 0.084519 -0.063851 -0.053913 Crystal displacement (Y) : -0.1308 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1696 6.7561 10.0255 90.000 93.461 90.000 552.34 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.19 Fit : 0.0089 Orienting matrix : 0.070612 0.120452 0.011324 0.053935 -0.057647 0.083371 0.084516 -0.063848 -0.053912 Crystal displacement (Y) : -0.1314 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1690 6.7567 10.0243 90.000 93.469 90.000 552.29 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0089 Orienting matrix : 0.070618 0.120441 0.011325 0.053946 -0.057637 0.083386 0.084517 -0.063846 -0.053913 Crystal displacement (Y) : -0.1314 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1694 6.7562 10.0258 90.000 93.464 90.000 552.35 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.19 Fit : 0.0089 Orienting matrix : 0.070612 0.120452 0.011324 0.053942 -0.057647 0.083368 0.084515 -0.063844 -0.053912 Crystal displacement (Y) : -0.1320 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1689 6.7568 10.0246 90.000 93.471 90.000 552.30 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0089 Orienting matrix : 0.070618 0.120441 0.011325 0.053952 -0.057636 0.083383 0.084516 -0.063843 -0.053913 Crystal displacement (Y) : -0.1320 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.89, 64.45 Crystal system : Monoclinic Cell : 8.1694 6.7562 10.0260 90.000 93.465 90.000 552.36 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.19 Fit : 0.0089 Orienting matrix : 0.070611 0.120452 0.011325 0.053946 -0.057647 0.083367 0.084514 -0.063842 -0.053912 Crystal displacement (Y) : -0.1326 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1689 6.7568 10.0248 90.000 93.472 90.000 552.31 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0089 Orienting matrix : 0.070617 0.120441 0.011326 0.053956 -0.057636 0.083381 0.084515 -0.063840 -0.053913 Crystal displacement (Y) : -0.1326 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.90, 64.45 Crystal system : Monoclinic Cell : 8.1694 6.7563 10.0261 90.000 93.466 90.000 552.37 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.19 Fit : 0.0089 Orienting matrix : 0.070611 0.120451 0.011325 0.053949 -0.057646 0.083366 0.084513 -0.063839 -0.053911 Crystal displacement (Y) : -0.1326 03-Apr-2008 19:15 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 3827 out of 4187 Min, max 2Theta : 4.92, 64.46 Crystal system : Monoclinic Cell : 8.1689 6.7569 10.0249 90.000 93.473 90.000 552.32 Esds : 0.0018 0.0012 0.0021 0.000 0.017 0.000 0.20 Fit : 0.0089 Orienting matrix : 0.070617 0.120441 0.011326 0.053958 -0.057636 0.083380 0.084514 -0.063838 -0.053912 Crystal displacement (Y) : -0.1326 03-Apr-2008 19:17 ----------------------- Integration ------------------------ Domains: D:\Cheubr\cheubrm.x Runs/frames: Available: 0 run(s), 90 frames Selected: Run 1 Frames 1 - 90 Run 2 Frames 1 - 0 Switches: Refine matrix: ON Use filter frames: ON, filter factor 10.0155 Overlap check: ON, 1 % tolerance Direction cosines: ON Apply q vectors: OFF Apply shading masks: OFF Apply beamstop mask: OFF Profiles: elliptical Control reflections: Minimum number: 20 Maximum number: 80 I/sigma limit: 6.0 Parameters: Coefficient A: 17.7 Coefficient B: 4.0 EMS: 0.039 Main statistics: Mean intensity: 1864 - 7952 Control refl.: 28 - 58 Mean chi^2*10000: 0.09 - 0.34 Cell volume: 551.6 - 554.8 Delta(max) [%]: 0.6 0.4 0.3 0.4 0.2 0.6 0.4 Scale factor: 0.0809471, proposed: 0.0809471 hkl output: D:\Cheubr\cheubrm.hkl Overlapped: 0 (rejected) Overflowed: 0 (omitted but x file) Lorentz zone: 35 (omitted but x file) Saved reflections: 4859 (4894 into x file) Mean Fo2/sigma: 11.8 Mean Fo2: 602.5 03-Apr-2008 19:17 --------------------- Cell refinement ---------------------- Number of control reflections used = 3830 out of 3830 Min, max 2Theta : 6.25, 64.26 Crystal system : Monoclinic Cell : 8.1673 6.7565 10.0239 90.000 93.375 90.000 552.19 Esds : 0.0011 0.0007 0.0013 0.000 0.011 0.000 0.12 Fit : 0.0054 Orienting matrix : 0.070731 0.120349 0.011270 0.053834 -0.057708 0.083341 0.084513 -0.063965 -0.053983 03-Apr-2008 19:17 --------------------- Cell refinement ---------------------- Number of control reflections used = 3829 out of 3830 Min, max 2Theta : 6.25, 64.26 Crystal system : Monoclinic Cell : 8.1673 6.7565 10.0239 90.000 93.375 90.000 552.18 Esds : 0.0011 0.0007 0.0013 0.000 0.011 0.000 0.12 Fit : 0.0054 Orienting matrix : 0.070732 0.120349 0.011271 0.053834 -0.057708 0.083342 0.084514 -0.063966 -0.053983 03-Apr-2008 19:17 --------------------- Cell refinement ---------------------- Number of control reflections used = 3829 out of 3830 Min, max 2Theta : 6.25, 64.26 Crystal system : Monoclinic Cell : 8.1673 6.7565 10.0239 90.000 93.375 90.000 552.18 Esds : 0.0011 0.0007 0.0013 0.000 0.011 0.000 0.12 Fit : 0.0054 Orienting matrix : 0.070732 0.120349 0.011271 0.053834 -0.057708 0.083342 0.084514 -0.063966 -0.053983 03-Apr-2008 19:17 --------------------- Cell refinement ---------------------- Number of control reflections used = 3829 out of 3830 Min, max 2Theta : 6.25, 64.26 Crystal system : Monoclinic Cell : 8.1673 6.7565 10.0239 90.000 93.375 90.000 552.18 Esds : 0.0011 0.0007 0.0013 0.000 0.011 0.000 0.12 Fit : 0.0054 Orienting matrix : 0.070732 0.120349 0.011271 0.053834 -0.057708 0.083342 0.084514 -0.063966 -0.053983 04-Apr-2008 09:38 ----------------------- Peak search ------------------------ Selected runs/frames ( available: 2 runs, 240 frames ) : all Min, max I/Sigma : 6.0, 0.0 Grid : 6 N-Skip : 0 Min, max 2Theta : 4.0, 65.0 New peaklist : Yes 13896 Peaks found, deleted 1575, independent 11541 04-Apr-2008 09:38 ---------------------- Index results ----------------------- Number of peaks used/selected = 2000 out of 11541 Initial cell : 10.582 6.760 12.093 123.98 113.19 50.44 552.1 Final cell : 8.169 6.756 10.030 89.99 93.47 90.01 552.5 Lattice type : Monoclinic P Indexed peaks: 10518 ( 91.1 % ) Orienting matrix : 0.070615 0.120463 0.011319 0.053807 -0.057533 0.083433 0.084617 -0.063912 -0.053736 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10518 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1681 6.7564 10.0307 90.000 93.478 90.000 552.55 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070607 0.120457 0.011329 0.053834 -0.057529 0.083421 0.084619 -0.063926 -0.053741 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10516 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1685 6.7564 10.0308 90.000 93.484 90.000 552.57 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070602 0.120459 0.011335 0.053833 -0.057529 0.083425 0.084616 -0.063926 -0.053734 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10516 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1685 6.7564 10.0308 90.000 93.484 90.000 552.57 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070602 0.120459 0.011335 0.053833 -0.057529 0.083425 0.084616 -0.063926 -0.053734 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10516 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1685 6.7564 10.0308 90.000 93.484 90.000 552.57 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070602 0.120459 0.011335 0.053833 -0.057529 0.083425 0.084616 -0.063926 -0.053734 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10516 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1685 6.7572 10.0292 90.000 93.501 90.000 552.54 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070616 0.120442 0.011334 0.053840 -0.057514 0.083452 0.084603 -0.063929 -0.053724 Crystal displacement (Y) : -0.1358 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10510 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1684 6.7575 10.0286 90.000 93.508 90.000 552.53 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070620 0.120435 0.011335 0.053846 -0.057507 0.083462 0.084599 -0.063932 -0.053722 Crystal displacement (Y) : -0.1358 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10498 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1683 6.7573 10.0290 90.000 93.502 90.000 552.53 Esds : 0.0011 0.0007 0.0013 0.000 0.011 0.000 0.12 Fit : 0.0091 Orienting matrix : 0.070617 0.120441 0.011335 0.053843 -0.057513 0.083454 0.084605 -0.063927 -0.053725 Crystal displacement (Y) : -0.1326 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10496 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1682 6.7576 10.0285 90.000 93.509 90.000 552.51 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070621 0.120434 0.011336 0.053849 -0.057507 0.083463 0.084600 -0.063930 -0.053722 Crystal displacement (Y) : -0.1326 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10496 out of 11541 Min, max 2Theta : 4.90, 64.52 Crystal system : Monoclinic Cell : 8.1683 6.7573 10.0291 90.000 93.503 90.000 552.53 Esds : 0.0011 0.0007 0.0013 0.000 0.011 0.000 0.12 Fit : 0.0091 Orienting matrix : 0.070617 0.120441 0.011336 0.053845 -0.057513 0.083454 0.084605 -0.063926 -0.053725 Crystal displacement (Y) : -0.1326 04-Apr-2008 09:38 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10496 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1682 6.7576 10.0286 90.000 93.510 90.000 552.52 Esds : 0.0011 0.0007 0.0014 0.000 0.011 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.070621 0.120434 0.011336 0.053851 -0.057507 0.083462 0.084600 -0.063929 -0.053722 Crystal displacement (Y) : -0.1326 04-Apr-2008 09:47 ----------------------- Integration ------------------------ Domains: D:\Cheubr\cheubrm.x Runs/frames: Available: 2 run(s), 240 frames Selected: All Runs/frames: Available: 2 run(s), 240 frames Switches: Refine matrix: ON Use filter frames: ON, filter factor 10.0155 Overlap check: ON, 2 % tolerance Direction cosines: ON Apply q vectors: OFF Apply shading masks: OFF Apply beamstop mask: OFF Profiles: elliptical Control reflections: Minimum number: 50 Maximum number: 200 I/sigma limit: 6.0 Parameters: Coefficient A: 17.3 Coefficient B: 4.1 EMS: 0.032 Main statistics: Mean intensity: 2020 - 14495 Control refl.: 28 - 59 Mean chi^2*10000: 0.00 - 0.26 Cell volume: 551.3 - 554.2 Delta(max) [%]: 0.4 0.3 0.3 0.3 0.4 0.5 0.3 Scale factor: 0.0690394, proposed: 0.0690394 hkl output: D:\Cheubr\cheubrm.hkl Overlapped: 0 (rejected) Overflowed: 0 (omitted but x file) Lorentz zone: 83 (omitted but x file) Saved reflections: 13209 (13292 into x file) Mean Fo2/sigma: 13.1 Mean Fo2: 539.2 04-Apr-2008 10:14 ------------------- Cell transformation -------------------- Old cell : 8.168 6.758 10.029 90.00 93.51 90.00 552.5 New cell : 8.168 6.758 12.540 90.00 127.04 90.00 552.5 Transformation matrix : 1.000 0.000 0.000 0.000 -1.000 0.000 -1.000 0.000 -1.000 New orienting matrix : 0.059285 -0.120434 -0.011336 -0.029612 0.057507 -0.083462 0.138322 0.063929 0.053722 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10522 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1687 6.7565 12.5456 90.000 127.053 90.000 552.60 Esds : 0.0012 0.0006 0.0017 0.000 0.009 0.000 0.12 Fit : 0.0092 Orienting matrix : 0.059279 -0.120460 -0.011330 -0.029608 0.057530 -0.083429 0.138343 0.063919 0.053728 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10415 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1672 6.7558 12.5413 90.000 127.042 90.000 552.34 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0090 Orienting matrix : 0.059282 -0.120472 -0.011340 -0.029602 0.057534 -0.083451 0.138348 0.063923 0.053727 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10411 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1671 6.7558 12.5411 90.000 127.042 90.000 552.32 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059282 -0.120473 -0.011340 -0.029602 0.057534 -0.083453 0.138349 0.063924 0.053727 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10411 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1671 6.7558 12.5411 90.000 127.042 90.000 552.32 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059282 -0.120473 -0.011340 -0.029602 0.057534 -0.083453 0.138349 0.063924 0.053727 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10411 out of 11541 Min, max 2Theta : 4.87, 64.53 Crystal system : Monoclinic Cell : 8.1671 6.7558 12.5411 90.000 127.042 90.000 552.32 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059282 -0.120473 -0.011340 -0.029602 0.057534 -0.083453 0.138349 0.063924 0.053727 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10411 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1669 6.7565 12.5378 90.000 127.032 90.000 552.29 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059288 -0.120455 -0.011345 -0.029602 0.057518 -0.083472 0.138331 0.063935 0.053721 Crystal displacement (Y) : -0.1408 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10401 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1668 6.7569 12.5365 90.000 127.029 90.000 552.27 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059291 -0.120448 -0.011346 -0.029605 0.057511 -0.083482 0.138324 0.063938 0.053718 Crystal displacement (Y) : -0.1408 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10384 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1667 6.7566 12.5373 90.000 127.030 90.000 552.27 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0088 Orienting matrix : 0.059289 -0.120454 -0.011346 -0.029601 0.057517 -0.083475 0.138331 0.063934 0.053720 Crystal displacement (Y) : -0.1370 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10381 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1666 6.7569 12.5362 90.000 127.028 90.000 552.26 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059292 -0.120447 -0.011346 -0.029603 0.057511 -0.083483 0.138324 0.063937 0.053717 Crystal displacement (Y) : -0.1370 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10379 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1666 6.7566 12.5373 90.000 127.030 90.000 552.27 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0088 Orienting matrix : 0.059289 -0.120455 -0.011346 -0.029598 0.057518 -0.083474 0.138332 0.063933 0.053720 Crystal displacement (Y) : -0.1370 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10379 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1665 6.7569 12.5361 90.000 127.027 90.000 552.26 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059292 -0.120448 -0.011347 -0.029601 0.057512 -0.083482 0.138324 0.063937 0.053717 Crystal displacement (Y) : -0.1370 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10379 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1665 6.7566 12.5372 90.000 127.029 90.000 552.26 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0088 Orienting matrix : 0.059289 -0.120455 -0.011347 -0.029597 0.057518 -0.083473 0.138331 0.063933 0.053720 Crystal displacement (Y) : -0.1364 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10379 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1665 6.7569 12.5360 90.000 127.026 90.000 552.25 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059292 -0.120448 -0.011347 -0.029600 0.057512 -0.083482 0.138324 0.063936 0.053717 Crystal displacement (Y) : -0.1364 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10379 out of 11541 Min, max 2Theta : 4.89, 64.52 Crystal system : Monoclinic Cell : 8.1665 6.7566 12.5371 90.000 127.028 90.000 552.26 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0088 Orienting matrix : 0.059289 -0.120455 -0.011347 -0.029596 0.057518 -0.083473 0.138331 0.063933 0.053719 Crystal displacement (Y) : -0.1364 04-Apr-2008 10:14 --------------------- Cell refinement ---------------------- Number of indexed peaks used = 10379 out of 11541 Min, max 2Theta : 4.92, 64.51 Crystal system : Monoclinic Cell : 8.1664 6.7569 12.5359 90.000 127.025 90.000 552.25 Esds : 0.0011 0.0006 0.0016 0.000 0.009 0.000 0.12 Fit : 0.0089 Orienting matrix : 0.059292 -0.120448 -0.011348 -0.029598 0.057512 -0.083482 0.138324 0.063936 0.053716 Crystal displacement (Y) : -0.1364 04-Apr-2008 10:17 ----------------------- Integration ------------------------ Domains: D:\Cheubr\cheubrm.x Runs/frames: Available: 2 run(s), 240 frames Selected: All Runs/frames: Available: 2 run(s), 240 frames Switches: Refine matrix: ON Use filter frames: ON, filter factor 10.0155 Overlap check: ON, 2 % tolerance Direction cosines: ON Apply q vectors: OFF Apply shading masks: OFF Apply beamstop mask: OFF Profiles: elliptical Control reflections: Minimum number: 50 Maximum number: 200 I/sigma limit: 6.0 Parameters: Coefficient A: 17.3 Coefficient B: 4.1 EMS: 0.032 Main statistics: Mean intensity: 2020 - 14490 Control refl.: 28 - 59 Mean chi^2*10000: 0.00 - 0.25 Cell volume: 551.4 - 554.2 Delta(max) [%]: 0.5 0.3 0.5 0.4 0.3 0.5 0.4 Scale factor: 0.0690394, proposed: 0.0690394 hkl output: D:\Cheubr\cheubrm.hkl Overlapped: 0 (rejected) Overflowed: 0 (omitted but x file) Lorentz zone: 83 (omitted but x file) Saved reflections: 13210 (13293 into x file) Mean Fo2/sigma: 13.1 Mean Fo2: 539.2 04-Apr-2008 10:18 --------------------- Cell refinement ---------------------- Number of control reflections used = 10373 out of 10373 Min, max 2Theta : 6.03, 64.26 Crystal system : Monoclinic Cell : 8.1672 6.7538 12.5452 90.000 127.077 90.000 552.09 Esds : 0.0007 0.0004 0.0010 0.000 0.005 0.000 0.07 Fit : 0.0053 Orienting matrix : 0.059386 -0.120421 -0.011326 -0.029716 0.057603 -0.083455 0.138357 0.064060 0.053751 04-Apr-2008 10:18 --------------------- Cell refinement ---------------------- Number of control reflections used = 10367 out of 10373 Min, max 2Theta : 6.03, 64.26 Crystal system : Monoclinic Cell : 8.1672 6.7538 12.5451 90.000 127.077 90.000 552.08 Esds : 0.0007 0.0004 0.0010 0.000 0.005 0.000 0.07 Fit : 0.0053 Orienting matrix : 0.059387 -0.120421 -0.011327 -0.029716 0.057603 -0.083456 0.138358 0.064060 0.053752 04-Apr-2008 10:18 --------------------- Cell refinement ---------------------- Number of control reflections used = 10367 out of 10373 Min, max 2Theta : 6.03, 64.26 Crystal system : Monoclinic Cell : 8.1672 6.7538 12.5451 90.000 127.077 90.000 552.08 Esds : 0.0007 0.0004 0.0010 0.000 0.005 0.000 0.07 Fit : 0.0053 Orienting matrix : 0.059387 -0.120421 -0.011327 -0.029716 0.057603 -0.083456 0.138358 0.064060 0.053752 04-Apr-2008 10:18 --------------------- Cell refinement ---------------------- Number of control reflections used = 10367 out of 10373 Min, max 2Theta : 6.03, 64.26 Crystal system : Monoclinic Cell : 8.1672 6.7538 12.5451 90.000 127.077 90.000 552.08 Esds : 0.0007 0.0004 0.0010 0.000 0.005 0.000 0.07 Fit : 0.0053 Orienting matrix : 0.059387 -0.120421 -0.011327 -0.029716 0.057603 -0.083456 0.138358 0.064060 0.053752