
 SADABS-2007/4 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Equivalent reflections defined by point group 2      for scaling

 Equivalent reflections defined by point group 2      for error model

 Reading file C:\frames\guest\i10810\work\i10810_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.):
 0.71059    8.406   21.914   14.788   89.981   91.572   89.997   54.37

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

 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

   20706 Reflections of which   6117 unique;   24.98 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:   801  2396   729   602   455   380   369   201   184

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:   877   967   799   611   494  1191   537   237   404


 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

   16786 Reflections employed for parameter determination
 Effective data to parameter ratio =   14.60

 wR2(int) =  0.0555 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0537      0.0514     0.9273
    2     0.0507      0.0505     0.9280
    3     0.0504      0.0503     0.9278
    4     0.0502      0.0502     0.9277
    5     0.0502      0.0502     0.9276
    6     0.0501      0.0502     0.9275
    7     0.0501      0.0501     0.9275
    8     0.0501      0.0501     0.9275
    9     0.0501      0.0501     0.9275
   10     0.0501      0.0501     0.9275
   11     0.0501      0.0501     0.9275
   12     0.0501      0.0501     0.9275
   13     0.0501      0.0501     0.9275
   14     0.0501      0.0501     0.9275
   15     0.0501      0.0501     0.9275
   16     0.0501      0.0501     0.9275
   17     0.0500      0.0501     0.9275
   18     0.0500      0.0501     0.9275
   19     0.0500      0.0501     0.9275
   20     0.0500      0.0501     0.9275
   21     0.0500      0.0501     0.9275
   22     0.0500      0.0501     0.9275
   23     0.0500      0.0501     0.9275
   24     0.0500      0.0501     0.9275
   25     0.0500      0.0501     0.9275
   26     0.0500      0.0501     0.9275
   27     0.0500      0.0501     0.9275
   28     0.0500      0.0501     0.9275
   29     0.0500      0.0501     0.9275
   30     0.0500      0.0501     0.9275
   31     0.0500      0.0501     0.9275
   32     0.0500      0.0501     0.9275
   33     0.0500      0.0500     0.9275
   34     0.0500      0.0500     0.9275
   35     0.0500      0.0500     0.9275
   36     0.0500      0.0500     0.9275
   37     0.0500      0.0500     0.9275
   38     0.0500      0.0500     0.9275
   39     0.0500      0.0500     0.9275
   40     0.0500      0.0500     0.9275
   41     0.0500      0.0500     0.9275
   42     0.0500      0.0500     0.9275
   43     0.0500      0.0500     0.9275
   44     0.0500      0.0501     0.9277
   45     0.0500      0.0500     0.9277
   46     0.0500      0.0500     0.9277
   47     0.0500      0.0500     0.9277
   48     0.0500      0.0500     0.9277
   49     0.0500      0.0500     0.9277
   50     0.0500      0.0500     0.9277

 wR2(int) =  0.0500 (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:

   20706 total and   6117 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)

   20543 total and   6114 unique reflections left after |I-<I>|/su test

 (gI) raised to power 2.000 in error model

 g = 0.0401 gave best error model; g set to 0.0401 for statistics and .hkl
 file output

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1  -17.5  0.0413   0.814 - 0.892   0.949 - 1.042   0.678   16958   14581
    2    7.5  0.0367   0.917 - 0.960   0.947 - 1.026   0.667    3585    3358

 su = K * Sqrt[ sigma^2(I) + (g<I>)^2.00 ]  where sigma(I) is from SAINT

 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 C:\frames\guest\i10810\work\i10810.eps

   20543 Corrected reflections written to file C:\frames\guest\i10810\work\i10810_0m.hkl
 Estimated minimum and maximum transmission:  0.6766  0.7455
 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 = 0.0015

