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 2/m for scaling Equivalent reflections defined by point group 2/m for error model Reading file mo_lobo001_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 3.747 9.890 14.825 90.002 92.546 89.977 69.99 Scan 2-theta high res %[I>3sig(I)] 1 42.26 0.6200 72.59 2 42.26 0.6200 73.35 3 42.26 0.6202 71.72 4 42.26 0.6200 73.17 5 28.84 0.6759 77.37 ============================================================================== 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 15691 Reflections of which 2517 unique; 7.58 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 14 73 206 376 387 406 312 270 473 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 85 375 179 146 263 419 298 168 584 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 12727 Reflections employed for parameter determination Effective data to parameter ratio = 5.09 wR2(int) = 0.0418 (selected reflections only, before parameter refinement) Cycle wR2(incid) wR2(diffr) Mean wt. 1 0.0376 0.0368 0.9502 2 0.0361 0.0360 0.9503 3 0.0360 0.0360 0.9502 4 0.0359 0.0359 0.9501 5 0.0359 0.0359 0.9500 6 0.0359 0.0359 0.9500 7 0.0359 0.0359 0.9500 8 0.0359 0.0359 0.9500 9 0.0359 0.0359 0.9500 10 0.0359 0.0359 0.9500 11 0.0359 0.0359 0.9500 12 0.0359 0.0359 0.9500 13 0.0359 0.0359 0.9500 14 0.0359 0.0359 0.9500 15 0.0359 0.0359 0.9500 16 0.0359 0.0359 0.9500 17 0.0359 0.0359 0.9500 18 0.0359 0.0359 0.9500 19 0.0359 0.0359 0.9500 20 0.0359 0.0359 0.9500 21 0.0359 0.0359 0.9500 22 0.0359 0.0359 0.9500 23 0.0359 0.0359 0.9500 24 0.0359 0.0359 0.9500 25 0.0359 0.0359 0.9500 26 0.0359 0.0359 0.9500 27 0.0359 0.0359 0.9500 28 0.0359 0.0359 0.9500 29 0.0359 0.0359 0.9500 30 0.0359 0.0359 0.9500 31 0.0359 0.0359 0.9500 32 0.0359 0.0359 0.9500 33 0.0359 0.0359 0.9500 34 0.0359 0.0359 0.9500 35 0.0359 0.0359 0.9500 36 0.0359 0.0359 0.9500 37 0.0359 0.0359 0.9500 38 0.0359 0.0359 0.9500 39 0.0359 0.0359 0.9500 40 0.0359 0.0359 0.9500 41 0.0359 0.0359 0.9500 42 0.0359 0.0359 0.9500 43 0.0359 0.0359 0.9500 44 0.0359 0.0359 0.9500 45 0.0359 0.0359 0.9500 46 0.0359 0.0359 0.9500 47 0.0359 0.0359 0.9500 48 0.0359 0.0359 0.9500 49 0.0359 0.0359 0.9500 50 0.0359 0.0359 0.9500 wR2(int) = 0.0359 (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: 15691 total and 2517 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) 15688 total and 2516 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 42.3 0.0207 0.888 - 0.985 0.978 - 1.029 0.673 0.0177 56.4 3261 2678 2 42.3 0.0234 0.949 - 1.041 0.976 - 1.029 0.689 0.0177 56.4 3276 2695 3 42.3 0.0197 0.907 - 1.003 0.977 - 1.016 0.665 0.0177 56.4 3243 2670 4 42.3 0.0211 0.841 - 0.900 0.976 - 1.014 0.621 0.0177 56.4 3273 2712 5 28.8 0.0198 0.897 - 0.988 0.979 - 1.018 0.671 0.0177 56.4 2635 2241 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_lobo001.eps Reflections not merged 15688 Corrected reflections written to file mo_lobo001_0m.hkl Estimated minimum and maximum transmission: 0.7065 0.7469 The ratio of these values is more reliable than their absolute values! Additional spherical absorption correction applied with mu*r = 0.2000