SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction -------------------------------------------------------------------------- Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10. Equivalent reflections defined by point group -1 for scaling Equivalent reflections defined by point group -1 for error model Reading file rudi003_0m.raw Mean and maximum errors in direction cosine check function = 0.001 0.004 The mean error should not exceed 0.005, and is usually caused by matrix changes during data processing. Approximate wavelength, cell and maximum 2-theta (from cosines etc.): 1.54173 12.162 12.782 17.581 94.794 92.179 112.195 148.97 Scan 2-theta high res %[I>3sig(I)] 1 0.00 1.3797 92.97 2 55.00 0.8935 55.65 3 -89.50 0.8000 81.78 4 -89.50 0.8006 78.89 5 -89.50 0.8004 78.10 6 -89.50 0.8001 79.55 7 -89.50 0.8006 77.21 8 -89.50 0.8017 78.21 9 58.94 0.8746 83.68 10 -89.50 0.8000 83.66 11 58.94 0.8804 83.53 12 -74.50 0.8266 85.24 13 -89.50 0.8000 82.00 14 58.94 0.8778 82.27 15 58.94 0.8773 82.27 16 58.94 0.8761 81.04 17 58.94 0.8746 85.17 18 58.94 0.8773 84.40 19 58.94 0.8814 81.32 20 58.94 0.8777 82.47 21 58.94 0.8761 79.71 22 58.94 0.8763 83.17 23 58.94 0.8775 83.54 24 -59.50 0.8834 79.02 25 58.94 0.8764 81.87 26 58.94 0.8763 66.63 27 -59.50 0.8781 27.59 28 58.94 0.8769 15.72 29 -59.50 0.8777 8.70 ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 96296 Reflections of which 10130 unique; 21.99 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 546 636 747 376 450 373 504 665 5833 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 156 795 762 585 989 1961 1372 970 2540 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 3 6 81932 Reflections employed for parameter determination Effective data to parameter ratio = 16.55 wR2(int) = 0.1317 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.1042 0.0856 0.8256 2 0.0803 0.0767 0.8477 3 0.0751 0.0741 0.8520 4 0.0734 0.0732 0.8531 5 0.0727 0.0726 0.8536 6 0.0723 0.0723 0.8540 7 0.0721 0.0721 0.8542 8 0.0719 0.0720 0.8543 9 0.0718 0.0719 0.8544 10 0.0718 0.0719 0.8545 11 0.0717 0.0718 0.8545 12 0.0717 0.0718 0.8545 13 0.0717 0.0718 0.8545 14 0.0716 0.0718 0.8545 15 0.0716 0.0718 0.8545 16 0.0716 0.0718 0.8545 17 0.0716 0.0717 0.8545 18 0.0716 0.0717 0.8545 19 0.0716 0.0717 0.8545 20 0.0716 0.0717 0.8545 21 0.0716 0.0717 0.8545 22 0.0716 0.0717 0.8545 23 0.0716 0.0717 0.8545 24 0.0716 0.0717 0.8545 25 0.0716 0.0717 0.8545 26 0.0716 0.0718 0.8545 27 0.0716 0.0718 0.8545 28 0.0716 0.0718 0.8545 29 0.0716 0.0718 0.8545 30 0.0716 0.0718 0.8546 31 0.0717 0.0718 0.8546 32 0.0717 0.0718 0.8546 33 0.0717 0.0718 0.8546 34 0.0717 0.0718 0.8547 35 0.0717 0.0719 0.8547 36 0.0718 0.0719 0.8548 37 0.0718 0.0719 0.8549 38 0.0718 0.0720 0.8550 39 0.0719 0.0720 0.8551 40 0.0720 0.0721 0.8553 41 0.0721 0.0722 0.8556 42 0.0722 0.0723 0.8560 43 0.0723 0.0724 0.8563 44 0.0723 0.0724 0.8566 45 0.0722 0.0724 0.8568 46 0.0721 0.0723 0.8569 47 0.0721 0.0722 0.8570 48 0.0720 0.0721 0.8570 49 0.0720 0.0721 0.8570 50 0.0719 0.0721 0.8570 wR2(int) = 0.0721 (selected reflections only, after parameter refinement) ============================================================================== PART 2 - Reject outliers and establish error model Rejected reflections are ignored in the statistics and Postscript plots (except the detector diagnostics) and in the output .hkl file Before applying rejections there are: 96296 total and 10130 unique reflections assuming Friedel's law Reflections rejected for which |I-|/su > 3.00 where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 90386 total and 10130 unique reflections left after |I-|/su test su^2 = [K*sigma(I)]^2 + [g]^2 where sigma(I) is from SAINT Error model 5: refine all K and overall g Run 2theta R(int) Incid. factors Diffr. factors K g I/s(lim) Total I>2sig(I) 1 0.0 0.0457 0.491 - 0.600 0.871 - 1.318 1.216 0.0535 18.7 2486 2335 2 55.0 0.1282 5.748 - 6.238 0.918 - 1.381 1.186 0.0535 18.7 2663 1608 3 -89.5 0.0417 0.591 - 0.880 0.871 - 1.339 0.915 0.0535 18.7 8347 7364 4 -89.5 0.0684 0.679 - 0.898 0.871 - 1.383 1.210 0.0535 18.7 2481 2017 5 -89.5 0.0616 0.651 - 0.881 0.904 - 1.383 1.154 0.0535 18.7 2538 2064 6 -89.5 0.0574 0.877 - 0.972 0.896 - 1.383 1.037 0.0535 18.7 2505 2109 7 -89.5 0.0586 0.804 - 1.010 0.911 - 1.382 1.010 0.0535 18.7 2480 2050 8 -89.5 0.0602 0.672 - 0.855 0.871 - 1.383 1.133 0.0535 18.7 2503 2052 9 58.9 0.0464 0.599 - 0.791 0.871 - 1.382 0.959 0.0535 18.7 7278 6460 10 -89.5 0.0427 0.593 - 0.975 0.871 - 1.372 0.874 0.0535 18.7 6519 5877 11 58.9 0.0481 0.516 - 0.651 0.918 - 1.382 0.955 0.0535 18.7 1869 1668 12 -74.5 0.0488 0.563 - 0.931 0.871 - 1.371 1.009 0.0535 18.7 6172 5523 13 -89.5 0.0443 0.604 - 1.011 0.871 - 1.342 0.872 0.0535 18.7 8635 7666 14 58.9 0.0545 0.510 - 0.715 0.922 - 1.383 1.005 0.0535 18.7 1811 1585 15 58.9 0.0613 0.643 - 0.778 0.871 - 1.383 1.230 0.0535 18.7 1862 1571 16 58.9 0.0577 0.613 - 0.678 0.914 - 1.382 1.052 0.0535 18.7 1908 1636 17 58.9 0.0425 0.524 - 0.721 0.871 - 1.338 0.991 0.0535 18.7 7268 6527 18 58.9 0.0522 0.525 - 0.676 0.918 - 1.383 1.023 0.0535 18.7 1847 1639 19 58.9 0.0624 0.568 - 0.777 0.898 - 1.383 1.197 0.0535 18.7 1874 1577 20 58.9 0.0529 0.546 - 0.665 0.918 - 1.383 1.000 0.0535 18.7 1908 1670 21 58.9 0.0637 0.663 - 0.783 0.871 - 1.383 1.120 0.0535 18.7 1874 1555 22 58.9 0.0494 0.742 - 0.797 0.888 - 1.329 0.955 0.0535 18.7 1800 1606 23 58.9 0.0475 0.671 - 0.755 0.872 - 1.365 0.983 0.0535 18.7 1850 1635 24 -59.5 0.0653 0.823 - 0.928 0.871 - 1.327 1.183 0.0535 18.7 1646 1341 25 58.9 0.0589 0.553 - 0.781 0.925 - 1.383 1.175 0.0535 18.7 1831 1581 26 58.9 0.1062 0.812 - 0.959 0.919 - 1.383 1.572 0.0535 18.7 1118 647 27 -59.5 0.4095 19.458 -24.360 0.871 - 1.320 1.064 0.0535 18.7 1694 534 28 58.9 0.5948 40.385 -48.086 0.918 - 1.384 0.868 0.0535 18.7 2009 459 29 -59.5 1.0786 61.405 -64.083 0.910 - 1.383 0.929 0.0535 18.7 1610 122 I/s(lim) is the limiting value of I/sigma(I) for a reflection of infinite intensity, and may be used as a criterion for data quality (Diederichs(2010), Acta Cryst, D66, 733-740. The above statistics are based on all non-rejected data, ignoring reflections without equivalents when estimating R(int) and K. ============================================================================== PART 3 - Output Postscript diagnostics and corrected data ============================================================================== Scan 2-theta high res %[I>3sig(I)] 1 0.00 1.3797 92.97 2 55.00 0.8935 55.65 3 -89.50 0.8000 81.78 4 -89.50 0.8006 78.89 5 -89.50 0.8004 78.10 6 -89.50 0.8001 79.55 7 -89.50 0.8006 77.21 8 -89.50 0.8017 78.21 9 58.94 0.8746 83.68 10 -89.50 0.8000 83.66 11 58.94 0.8804 83.53 12 -74.50 0.8266 85.24 13 -89.50 0.8000 82.00 14 58.94 0.8778 82.27 15 58.94 0.8773 82.27 16 58.94 0.8761 81.04 17 58.94 0.8746 85.17 18 58.94 0.8773 84.40 19 58.94 0.8814 81.32 20 58.94 0.8777 82.47 21 58.94 0.8761 79.71 22 58.94 0.8763 83.17 23 58.94 0.8775 83.54 24 -59.50 0.8834 79.02 25 58.94 0.8764 81.87 26 58.94 0.8763 66.63 Fast scans: 1 2 These scans are used only to provide replacements for reflections missing in all other scans (e.g. overloads suppressed by SAINT) and do not otherwise contribute to the final reflection file. Fast scans truncated to 1.5000 Angstroms ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 90838 Reflections of which 10130 unique; 21.97 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 546 636 747 377 458 387 542 722 5715 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 156 780 757 587 983 1947 1372 960 2588 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 3 6 79107 Reflections employed for parameter determination Effective data to parameter ratio = 16.84 wR2(int) = 0.1332 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.1043 0.0850 0.8364 2 0.0796 0.0759 0.8590 3 0.0742 0.0732 0.8633 4 0.0725 0.0722 0.8645 5 0.0717 0.0716 0.8651 6 0.0713 0.0713 0.8654 7 0.0710 0.0710 0.8657 8 0.0709 0.0709 0.8658 9 0.0708 0.0709 0.8659 10 0.0707 0.0708 0.8660 11 0.0707 0.0708 0.8660 12 0.0707 0.0708 0.8660 13 0.0706 0.0708 0.8661 14 0.0706 0.0707 0.8661 15 0.0706 0.0707 0.8661 16 0.0706 0.0707 0.8661 17 0.0706 0.0707 0.8661 18 0.0706 0.0707 0.8661 19 0.0706 0.0707 0.8662 20 0.0706 0.0707 0.8662 21 0.0706 0.0708 0.8662 22 0.0706 0.0708 0.8662 23 0.0706 0.0708 0.8662 24 0.0706 0.0708 0.8662 25 0.0706 0.0708 0.8663 26 0.0706 0.0708 0.8663 27 0.0707 0.0708 0.8663 28 0.0707 0.0708 0.8663 29 0.0707 0.0708 0.8664 30 0.0707 0.0708 0.8664 31 0.0707 0.0708 0.8664 32 0.0707 0.0708 0.8665 33 0.0707 0.0708 0.8665 34 0.0707 0.0709 0.8666 35 0.0707 0.0709 0.8666 36 0.0708 0.0709 0.8667 37 0.0708 0.0709 0.8667 38 0.0708 0.0709 0.8668 39 0.0709 0.0710 0.8669 40 0.0709 0.0710 0.8670 41 0.0710 0.0711 0.8672 42 0.0711 0.0712 0.8674 43 0.0712 0.0713 0.8677 44 0.0713 0.0714 0.8681 45 0.0714 0.0715 0.8685 46 0.0714 0.0715 0.8689 47 0.0714 0.0715 0.8692 48 0.0713 0.0714 0.8693 49 0.0712 0.0713 0.8694 50 0.0711 0.0712 0.8695 wR2(int) = 0.0712 (selected reflections only, after parameter refinement) ============================================================================== PART 2 - Reject outliers and establish error model Rejected reflections are ignored in the statistics and Postscript plots (except the detector diagnostics) and in the output .hkl file Before applying rejections there are: 85185 total and 10130 unique reflections assuming Friedel's law plus 3589 total and 1385 unique reflections in fast scans Reflections rejected for which |I-|/su > 3.00 where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 81974 total and 10130 unique reflections left after |I-|/su test plus 3317 total and 1367 unique reflections in fast scans su^2 = [K*sigma(I)]^2 + [g]^2 where sigma(I) is from SAINT Error model 5: refine all K and overall g Run 2theta R(int) Incid. factors Diffr. factors K g I/s(lim) Total I>2sig(I) 1f 0.0 0.0474 0.530 - 0.643 0.870 - 1.315 1.483 0.0498 20.1 2244 2101 2f 55.0 0.0746 6.252 - 6.841 0.910 - 1.298 1.236 0.0498 20.1 1073 861 3 -89.5 0.0415 0.639 - 0.950 0.871 - 1.337 0.936 0.0498 20.1 8602 7541 4 -89.5 0.0678 0.731 - 0.963 0.871 - 1.385 1.218 0.0498 20.1 2550 2071 5 -89.5 0.0602 0.705 - 0.949 0.901 - 1.385 1.154 0.0498 20.1 2560 2085 6 -89.5 0.0574 0.949 - 1.050 0.901 - 1.385 1.062 0.0498 20.1 2598 2168 7 -89.5 0.0584 0.872 - 1.094 0.911 - 1.383 1.073 0.0498 20.1 2574 2102 8 -89.5 0.0599 0.726 - 0.913 0.871 - 1.385 1.174 0.0498 20.1 2543 2067 9 58.9 0.0457 0.647 - 0.852 0.870 - 1.384 0.981 0.0498 20.1 7426 6558 10 -89.5 0.0429 0.648 - 1.051 0.870 - 1.372 0.901 0.0498 20.1 6722 6024 11 58.9 0.0483 0.558 - 0.702 0.910 - 1.383 1.005 0.0498 20.1 1916 1686 12 -74.5 0.0495 0.615 - 1.001 0.870 - 1.371 1.065 0.0498 20.1 6358 5636 13 -89.5 0.0438 0.654 - 1.093 0.870 - 1.339 0.884 0.0498 20.1 8891 7863 14 58.9 0.0553 0.551 - 0.775 0.914 - 1.385 1.065 0.0498 20.1 1884 1626 15 58.9 0.0610 0.694 - 0.832 0.871 - 1.385 1.269 0.0498 20.1 1872 1573 16 58.9 0.0576 0.661 - 0.730 0.910 - 1.384 1.113 0.0498 20.1 1928 1634 17 58.9 0.0426 0.563 - 0.782 0.870 - 1.336 1.032 0.0498 20.1 7477 6650 18 58.9 0.0528 0.568 - 0.732 0.910 - 1.384 1.084 0.0498 20.1 1926 1684 19 58.9 0.0624 0.611 - 0.834 0.896 - 1.385 1.179 0.0498 20.1 1884 1594 20 58.9 0.0526 0.589 - 0.719 0.910 - 1.385 1.057 0.0498 20.1 1936 1671 21 58.9 0.0628 0.715 - 0.838 0.871 - 1.385 1.110 0.0498 20.1 1898 1573 22 58.9 0.0491 0.805 - 0.864 0.890 - 1.329 0.974 0.0498 20.1 1867 1656 23 58.9 0.0470 0.720 - 0.816 0.871 - 1.366 1.029 0.0498 20.1 1880 1648 24 -59.5 0.0658 0.890 - 0.998 0.870 - 1.327 1.198 0.0498 20.1 1647 1336 25 58.9 0.0604 0.597 - 0.846 0.915 - 1.385 1.195 0.0498 20.1 1921 1632 26 58.9 0.1114 0.895 - 1.057 0.913 - 1.384 1.598 0.0498 20.1 1114 637 I/s(lim) is the limiting value of I/sigma(I) for a reflection of infinite intensity, and may be used as a criterion for data quality (Diederichs(2010), Acta Cryst, D66, 733-740. The above statistics are based on all non-rejected data, ignoring reflections without equivalents when estimating R(int) and K. Scan 2-theta high res %[I>3sig(I)] 1 0.00 1.3797 92.97 2 55.00 0.8935 55.65 3 -89.50 0.8000 81.78 4 -89.50 0.8006 78.89 5 -89.50 0.8004 78.10 6 -89.50 0.8001 79.55 7 -89.50 0.8006 77.21 8 -89.50 0.8017 78.21 9 58.94 0.8746 83.68 10 -89.50 0.8000 83.66 11 58.94 0.8804 83.53 12 -74.50 0.8266 85.24 13 -89.50 0.8000 82.00 14 58.94 0.8778 82.27 15 58.94 0.8773 82.27 16 58.94 0.8761 81.04 17 58.94 0.8746 85.17 18 58.94 0.8773 84.40 19 58.94 0.8814 81.32 20 58.94 0.8777 82.47 21 58.94 0.8761 79.71 22 58.94 0.8763 83.17 23 58.94 0.8775 83.54 24 -59.50 0.8834 79.02 25 58.94 0.8764 81.87 26 58.94 0.8763 66.63 Fast scans: 1 2 These scans are used only to provide replacements for reflections missing in all other scans (e.g. overloads suppressed by SAINT) and do not otherwise contribute to the final reflection file. Fast scans truncated to 1.5000 Angstroms ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 90838 Reflections of which 10130 unique; 21.97 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 546 636 747 377 458 387 542 722 5715 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 156 780 757 587 983 1947 1372 960 2588 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0070 Maximum odd and even orders for spherical harmonics = 3 6 79107 Reflections employed for parameter determination Effective data to parameter ratio = 16.84 wR2(int) = 0.1332 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.1040 0.0847 0.8374 2 0.0793 0.0755 0.8600 3 0.0737 0.0724 0.8650 4 0.0717 0.0712 0.8667 5 0.0710 0.0709 0.8676 6 0.0709 0.0709 0.8684 7 0.0709 0.0710 0.8690 8 0.0709 0.0710 0.8696 9 0.0708 0.0709 0.8700 10 0.0706 0.0707 0.8702 11 0.0705 0.0706 0.8704 12 0.0704 0.0705 0.8704 13 0.0703 0.0705 0.8705 14 0.0703 0.0704 0.8705 15 0.0703 0.0704 0.8705 16 0.0703 0.0704 0.8705 17 0.0703 0.0704 0.8705 18 0.0703 0.0704 0.8705 19 0.0703 0.0704 0.8705 20 0.0703 0.0704 0.8706 21 0.0703 0.0704 0.8705 22 0.0703 0.0704 0.8705 23 0.0703 0.0704 0.8705 24 0.0703 0.0704 0.8705 25 0.0703 0.0704 0.8705 26 0.0703 0.0704 0.8705 27 0.0703 0.0704 0.8705 28 0.0703 0.0704 0.8705 29 0.0703 0.0704 0.8705 30 0.0703 0.0704 0.8705 31 0.0703 0.0704 0.8705 32 0.0703 0.0704 0.8705 33 0.0703 0.0704 0.8705 34 0.0703 0.0704 0.8705 35 0.0703 0.0704 0.8705 36 0.0703 0.0704 0.8705 37 0.0703 0.0704 0.8705 38 0.0703 0.0704 0.8705 39 0.0703 0.0704 0.8705 40 0.0703 0.0704 0.8705 41 0.0703 0.0704 0.8705 42 0.0703 0.0704 0.8705 43 0.0703 0.0704 0.8705 44 0.0703 0.0704 0.8705 45 0.0703 0.0704 0.8705 46 0.0703 0.0704 0.8705 47 0.0703 0.0704 0.8705 48 0.0703 0.0704 0.8705 49 0.0703 0.0704 0.8705 50 0.0703 0.0704 0.8705 wR2(int) = 0.0704 (selected reflections only, after parameter refinement) Scan 2-theta high res %[I>3sig(I)] 1 0.00 1.3797 92.97 2 55.00 0.8935 55.65 3 -89.50 0.8000 81.78 4 -89.50 0.8006 78.89 5 -89.50 0.8004 78.10 6 -89.50 0.8001 79.55 7 -89.50 0.8006 77.21 8 -89.50 0.8017 78.21 9 58.94 0.8746 83.68 10 -89.50 0.8000 83.66 11 58.94 0.8804 83.53 12 -74.50 0.8266 85.24 13 -89.50 0.8000 82.00 14 58.94 0.8778 82.27 15 58.94 0.8773 82.27 16 58.94 0.8761 81.04 17 58.94 0.8746 85.17 18 58.94 0.8773 84.40 19 58.94 0.8814 81.32 20 58.94 0.8777 82.47 21 58.94 0.8761 79.71 22 58.94 0.8763 83.17 23 58.94 0.8775 83.54 24 -59.50 0.8834 79.02 25 58.94 0.8764 81.87 26 58.94 0.8763 66.63 Fast scans: 1 2 These scans are used only to provide replacements for reflections missing in all other scans (e.g. overloads suppressed by SAINT) and do not otherwise contribute to the final reflection file. Fast scans truncated to 1.5000 Angstroms ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 90838 Reflections of which 10130 unique; 21.97 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 546 636 747 377 458 387 542 722 5715 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 156 780 757 587 983 1947 1372 960 2588 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 1.500 Restraint esd for equal adjacent scale factors = 0.0110 Maximum odd and even orders for spherical harmonics = 3 6 79107 Reflections employed for parameter determination Effective data to parameter ratio = 16.84 wR2(int) = 0.1332 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.1037 0.0845 0.8393 2 0.0796 0.0760 0.8632 3 0.0742 0.0732 0.8677 4 0.0722 0.0718 0.8696 5 0.0710 0.0709 0.8707 6 0.0704 0.0704 0.8711 7 0.0701 0.0701 0.8714 8 0.0699 0.0700 0.8715 9 0.0698 0.0699 0.8716 10 0.0698 0.0699 0.8717 11 0.0697 0.0699 0.8717 12 0.0697 0.0699 0.8717 13 0.0697 0.0699 0.8717 14 0.0697 0.0699 0.8717 15 0.0697 0.0699 0.8717 16 0.0697 0.0699 0.8717 17 0.0697 0.0699 0.8717 18 0.0697 0.0698 0.8717 19 0.0697 0.0698 0.8717 20 0.0697 0.0698 0.8717 21 0.0697 0.0698 0.8717 22 0.0697 0.0698 0.8717 23 0.0697 0.0698 0.8717 24 0.0697 0.0698 0.8717 25 0.0697 0.0698 0.8717 26 0.0697 0.0698 0.8717 27 0.0697 0.0698 0.8717 28 0.0697 0.0698 0.8717 29 0.0697 0.0698 0.8717 30 0.0697 0.0698 0.8717 31 0.0697 0.0698 0.8717 32 0.0697 0.0698 0.8717 33 0.0697 0.0698 0.8717 34 0.0697 0.0698 0.8717 35 0.0697 0.0698 0.8717 36 0.0697 0.0698 0.8717 37 0.0697 0.0698 0.8717 38 0.0697 0.0698 0.8717 39 0.0697 0.0698 0.8717 40 0.0697 0.0698 0.8717 41 0.0697 0.0698 0.8717 42 0.0697 0.0698 0.8717 43 0.0697 0.0698 0.8717 44 0.0697 0.0698 0.8717 45 0.0697 0.0698 0.8717 46 0.0697 0.0698 0.8717 47 0.0697 0.0698 0.8717 48 0.0697 0.0698 0.8717 49 0.0697 0.0698 0.8717 50 0.0697 0.0698 0.8717 wR2(int) = 0.0698 (selected reflections only, after parameter refinement) ============================================================================== PART 2 - Reject outliers and establish error model Rejected reflections are ignored in the statistics and Postscript plots (except the detector diagnostics) and in the output .hkl file Before applying rejections there are: 85185 total and 10130 unique reflections assuming Friedel's law plus 3589 total and 1385 unique reflections in fast scans Reflections rejected for which |I-|/su > 3.00 where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 82177 total and 10130 unique reflections left after |I-|/su test plus 3321 total and 1367 unique reflections in fast scans su^2 = [K*sigma(I)]^2 + [g]^2 where sigma(I) is from SAINT Error model 5: refine all K and overall g Run 2theta R(int) Incid. factors Diffr. factors K g I/s(lim) Total I>2sig(I) 1f 0.0 0.0480 0.690 - 0.845 0.877 - 1.319 1.562 0.0483 20.7 2246 2098 2f 55.0 0.0705 0.756 - 0.862 0.908 - 1.299 1.204 0.0483 20.7 1075 865 3 -89.5 0.0409 0.650 - 0.988 0.877 - 1.340 0.952 0.0483 20.7 8605 7533 4 -89.5 0.0675 0.644 - 0.859 0.877 - 1.393 1.198 0.0483 20.7 2556 2082 5 -89.5 0.0588 0.544 - 0.773 0.903 - 1.394 1.138 0.0483 20.7 2563 2098 6 -89.5 0.0560 0.729 - 0.832 0.907 - 1.394 1.070 0.0483 20.7 2595 2160 7 -89.5 0.0582 0.667 - 0.863 0.908 - 1.393 1.089 0.0483 20.7 2573 2097 8 -89.5 0.0585 0.579 - 0.749 0.877 - 1.394 1.145 0.0483 20.7 2546 2082 9 58.9 0.0449 0.677 - 0.907 0.877 - 1.393 0.998 0.0483 20.7 7428 6545 10 -89.5 0.0419 0.615 - 1.024 0.877 - 1.379 0.902 0.0483 20.7 6723 6026 11 58.9 0.0477 0.619 - 0.792 0.908 - 1.392 0.976 0.0483 20.7 1919 1697 12 -74.5 0.0488 0.607 - 1.009 0.877 - 1.379 1.064 0.0483 20.7 6361 5638 13 -89.5 0.0434 0.618 - 1.057 0.877 - 1.343 0.892 0.0483 20.7 8895 7864 14 58.9 0.0512 0.501 - 0.840 0.911 - 1.394 1.068 0.0483 20.7 1897 1637 15 58.9 0.0613 0.636 - 0.781 0.877 - 1.394 1.252 0.0483 20.7 1877 1580 16 58.9 0.0556 0.695 - 0.779 0.913 - 1.393 1.110 0.0483 20.7 1931 1637 17 58.9 0.0418 0.634 - 0.897 0.877 - 1.339 1.029 0.0483 20.7 7484 6658 18 58.9 0.0518 0.607 - 0.815 0.908 - 1.394 1.086 0.0483 20.7 1929 1687 19 58.9 0.0623 0.548 - 0.813 0.901 - 1.393 1.260 0.0483 20.7 1887 1579 20 58.9 0.0523 0.628 - 0.784 0.907 - 1.394 1.041 0.0483 20.7 1937 1674 21 58.9 0.0616 0.628 - 0.762 0.877 - 1.394 1.181 0.0483 20.7 1900 1554 22 58.9 0.0488 0.760 - 0.832 0.897 - 1.341 0.986 0.0483 20.7 1866 1651 23 58.9 0.0464 0.721 - 0.831 0.878 - 1.376 1.037 0.0483 20.7 1880 1645 24 -59.5 0.0654 0.704 - 0.812 0.877 - 1.338 1.238 0.0483 20.7 1644 1327 25 58.9 0.0531 0.525 - 0.868 0.914 - 1.394 1.085 0.0483 20.7 1936 1674 26 58.9 0.1017 0.382 - 0.564 0.914 - 1.394 1.665 0.0483 20.7 1245 742 I/s(lim) is the limiting value of I/sigma(I) for a reflection of infinite intensity, and may be used as a criterion for data quality (Diederichs(2010), Acta Cryst, D66, 733-740. The above statistics are based on all non-rejected data, ignoring reflections without equivalents when estimating R(int) and K. ============================================================================== PART 3 - Output Postscript diagnostics and corrected data Diagnostic plots written to Postscript file rudi003.eps Reflections not merged 0 Overloads replaced by fast scan measurements 82177 Corrected reflections written to file rudi003_0m.hkl Estimated minimum and maximum transmission: 0.4698 0.7538 The ratio of these values is more reliable than their absolute values! Additional spherical absorption correction applied with mu*r = 0.2000