SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction -------------------------------------------------------------------------- Equivalent reflections defined by point group 2/m for scaling Equivalent reflections defined by point group 2/m for error model Reading file mo_marc003_0m.raw Mean and maximum errors in direction cosine check function = 0.000 0.001 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.): 0.71074 17.339 6.968 21.208 89.985 104.005 89.979 54.97 ============================================================================== 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 25603 Reflections of which 6162 unique; 63.37 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 324 644 1524 1445 926 509 471 226 93 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 797 2215 1072 555 573 429 217 102 202 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 11969 Reflections employed for parameter determination Effective data to parameter ratio = 21.28 wR2(int) = 0.0567 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.0546 0.0528 0.9139 2 0.0521 0.0519 0.9142 3 0.0517 0.0517 0.9141 4 0.0516 0.0516 0.9140 5 0.0515 0.0515 0.9140 6 0.0515 0.0515 0.9140 7 0.0515 0.0515 0.9140 8 0.0514 0.0514 0.9140 9 0.0514 0.0514 0.9141 10 0.0514 0.0514 0.9141 11 0.0514 0.0514 0.9141 12 0.0514 0.0514 0.9141 13 0.0514 0.0514 0.9141 14 0.0514 0.0514 0.9141 15 0.0514 0.0514 0.9141 16 0.0514 0.0514 0.9141 17 0.0513 0.0514 0.9141 18 0.0513 0.0514 0.9141 19 0.0513 0.0514 0.9141 20 0.0513 0.0513 0.9141 21 0.0513 0.0513 0.9141 22 0.0513 0.0513 0.9141 23 0.0513 0.0513 0.9141 24 0.0513 0.0513 0.9141 25 0.0513 0.0513 0.9141 26 0.0513 0.0513 0.9141 27 0.0513 0.0513 0.9141 28 0.0513 0.0513 0.9141 29 0.0513 0.0513 0.9141 30 0.0513 0.0513 0.9141 31 0.0513 0.0513 0.9141 32 0.0513 0.0513 0.9141 33 0.0513 0.0513 0.9141 34 0.0513 0.0513 0.9141 35 0.0513 0.0513 0.9141 36 0.0513 0.0513 0.9141 37 0.0513 0.0513 0.9141 38 0.0513 0.0513 0.9141 39 0.0513 0.0513 0.9141 40 0.0513 0.0513 0.9141 41 0.0513 0.0513 0.9141 42 0.0513 0.0513 0.9141 43 0.0513 0.0513 0.9141 44 0.0513 0.0513 0.9141 45 0.0513 0.0513 0.9141 46 0.0513 0.0513 0.9142 47 0.0513 0.0513 0.9141 48 0.0513 0.0513 0.9141 49 0.0513 0.0513 0.9141 50 0.0513 0.0513 0.9142 wR2(int) = 0.0513 (selected reflections only, after parameter refinement) ============================================================================== 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 25603 Reflections of which 6162 unique; 63.37 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 324 644 1524 1445 926 509 471 226 93 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 797 2215 1072 555 573 429 217 102 202 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 = 1 4 11969 Reflections employed for parameter determination Effective data to parameter ratio = 22.28 wR2(int) = 0.0567 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.0546 0.0531 0.9139 2 0.0525 0.0523 0.9139 3 0.0521 0.0521 0.9138 4 0.0520 0.0520 0.9138 5 0.0519 0.0519 0.9138 6 0.0519 0.0519 0.9138 7 0.0518 0.0519 0.9138 8 0.0518 0.0518 0.9138 9 0.0518 0.0518 0.9138 10 0.0518 0.0518 0.9138 11 0.0518 0.0518 0.9139 12 0.0518 0.0518 0.9139 13 0.0518 0.0518 0.9139 14 0.0518 0.0518 0.9139 15 0.0518 0.0518 0.9139 16 0.0518 0.0518 0.9139 17 0.0518 0.0518 0.9139 18 0.0517 0.0518 0.9139 19 0.0517 0.0518 0.9139 20 0.0517 0.0518 0.9139 21 0.0517 0.0518 0.9139 22 0.0517 0.0518 0.9139 23 0.0517 0.0518 0.9139 24 0.0517 0.0518 0.9139 25 0.0517 0.0518 0.9139 26 0.0517 0.0518 0.9139 27 0.0517 0.0518 0.9139 28 0.0517 0.0518 0.9139 29 0.0517 0.0518 0.9139 30 0.0517 0.0518 0.9139 31 0.0517 0.0518 0.9139 32 0.0517 0.0518 0.9139 33 0.0517 0.0518 0.9139 34 0.0517 0.0518 0.9139 35 0.0517 0.0517 0.9139 36 0.0517 0.0517 0.9139 37 0.0517 0.0517 0.9139 38 0.0517 0.0517 0.9139 39 0.0517 0.0517 0.9139 40 0.0517 0.0517 0.9139 41 0.0517 0.0517 0.9139 42 0.0517 0.0517 0.9139 43 0.0517 0.0517 0.9139 44 0.0517 0.0517 0.9139 45 0.0517 0.0517 0.9139 46 0.0517 0.0517 0.9139 47 0.0517 0.0517 0.9139 48 0.0517 0.0517 0.9139 49 0.0517 0.0517 0.9139 50 0.0517 0.0517 0.9139 wR2(int) = 0.0517 (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: 25603 total and 6162 unique reflections assuming Friedel's law. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 25597 total and 6161 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 26.0 0.0616 0.807 - 0.895 0.960 - 1.055 0.508 0.0481 20.8 9483 5253 2 26.0 0.0607 0.843 - 0.899 0.964 - 1.042 0.502 0.0481 20.8 9460 5351 3 24.9 0.0461 0.839 - 0.906 0.949 - 1.029 0.500 0.0481 20.8 6654 4291 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 mo_marc003.eps Reflections not merged 25597 Corrected reflections written to file mo_marc003_0m.hkl Estimated minimum and maximum transmission: 0.6685 0.7456 The ratio of these values is more reliable than their absolute values! Additional spherical absorption correction applied with mu*r = 0.2000 Lambda/2 correction factor = 0.00150