
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Equivalent reflections defined by point group -1     for scaling

 Equivalent reflections defined by point group -1     for error model

 Reading file deh099_raj_0m.raw

 Mean and maximum errors in direction cosine check function =   0.001   0.005
 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.):
 0.71099   10.797   11.791   13.940   93.568  109.479   98.828   57.29

 ==============================================================================

 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

   24880 Reflections of which   8389 unique;   35.44 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:   534  1990  3162  2635    68     0     0     0     0

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:   792  1524  1149   751   998  1560   563   321   731


 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

   15604 Reflections employed for parameter determination
 Effective data to parameter ratio =   14.30

 wR2(int) =  0.0771 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0704      0.0626     0.8838
    2     0.0603      0.0592     0.8896
    3     0.0587      0.0584     0.8901
    4     0.0582      0.0580     0.8903
    5     0.0579      0.0578     0.8903
    6     0.0577      0.0577     0.8904
    7     0.0576      0.0576     0.8904
    8     0.0575      0.0575     0.8905
    9     0.0575      0.0574     0.8905
   10     0.0574      0.0574     0.8906
   11     0.0574      0.0574     0.8906
   12     0.0573      0.0573     0.8906
   13     0.0573      0.0573     0.8907
   14     0.0573      0.0573     0.8907
   15     0.0573      0.0573     0.8908
   16     0.0573      0.0573     0.8908
   17     0.0572      0.0573     0.8909
   18     0.0572      0.0572     0.8910
   19     0.0572      0.0572     0.8910
   20     0.0572      0.0572     0.8911
   21     0.0572      0.0572     0.8911
   22     0.0572      0.0572     0.8911
   23     0.0572      0.0572     0.8911
   24     0.0572      0.0572     0.8911
   25     0.0572      0.0572     0.8912
   26     0.0572      0.0572     0.8912
   27     0.0572      0.0572     0.8912
   28     0.0572      0.0572     0.8912
   29     0.0571      0.0572     0.8912
   30     0.0571      0.0572     0.8912
   31     0.0571      0.0571     0.8912
   32     0.0571      0.0571     0.8912
   33     0.0571      0.0571     0.8912
   34     0.0571      0.0571     0.8912
   35     0.0571      0.0571     0.8913
   36     0.0571      0.0571     0.8913
   37     0.0571      0.0571     0.8913
   38     0.0571      0.0571     0.8913
   39     0.0571      0.0571     0.8913
   40     0.0571      0.0571     0.8913
   41     0.0571      0.0571     0.8913
   42     0.0571      0.0571     0.8913
   43     0.0571      0.0571     0.8913
   44     0.0571      0.0571     0.8913
   45     0.0571      0.0571     0.8913
   46     0.0571      0.0571     0.8913
   47     0.0571      0.0571     0.8914
   48     0.0571      0.0571     0.8914
   49     0.0571      0.0571     0.8914
   50     0.0571      0.0571     0.8914

 wR2(int) =  0.0571 (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:

   24880 total and   8389 unique reflections assuming Friedel's law

 Reflections rejected for which |I-<I>|/su >   4.00
 where:  su^2 = sigma(I)^2 + (  0.04000 <I>)^2  (sigma(I) from SAINT)

   24767 total and   8389 unique reflections left after |I-<I>|/su test

 su^2 = [K*sigma(I)]^2 + [g<I>]^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  33.1  0.0904  0.793 - 0.933  0.889 - 1.121  1.038  0.0294  34.1    6855    4131
   2  33.1  0.0833  0.819 - 0.873  0.873 - 1.118  0.933  0.0294  34.1    6883    4184
   3 -15.4  0.0639  0.785 - 0.914  0.886 - 1.120  1.122  0.0294  34.1    4374    3088
   4  33.1  0.0823  0.793 - 0.864  0.873 - 1.118  0.909  0.0294  34.1    6655    4124

 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 deh099_raj.eps

 Reflections not merged
   24767 Corrected reflections written to file deh099_raj_sad.hkl
 Estimated minimum and maximum transmission:  0.5794  0.7457
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000

