
 SADABS-2008/1 - 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 i13722_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   11.428   19.037   13.524   90.022  101.134   90.009   54.30

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

 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

   24861 Reflections of which   6576 unique;   26.14 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:   404  2449  1108   613   525   398   406   345   328

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:  1922   810   601   512   370  1147   530   270   414


 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

   17094 Reflections employed for parameter determination
 Effective data to parameter ratio =   13.28

 wR2(int) =  0.0499 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0480      0.0465     0.9305
    2     0.0459      0.0457     0.9307
    3     0.0456      0.0456     0.9305
    4     0.0455      0.0455     0.9304
    5     0.0455      0.0454     0.9303
    6     0.0454      0.0454     0.9306
    7     0.0454      0.0454     0.9306
    8     0.0454      0.0454     0.9305
    9     0.0454      0.0454     0.9305
   10     0.0453      0.0454     0.9305
   11     0.0453      0.0453     0.9305
   12     0.0453      0.0453     0.9305
   13     0.0453      0.0453     0.9305
   14     0.0453      0.0453     0.9305
   15     0.0453      0.0453     0.9305
   16     0.0453      0.0453     0.9305
   17     0.0453      0.0453     0.9305
   18     0.0453      0.0453     0.9305
   19     0.0453      0.0453     0.9305
   20     0.0453      0.0453     0.9305
   21     0.0453      0.0453     0.9305
   22     0.0453      0.0453     0.9305
   23     0.0453      0.0453     0.9305
   24     0.0453      0.0453     0.9305
   25     0.0453      0.0453     0.9305
   26     0.0453      0.0453     0.9305
   27     0.0453      0.0453     0.9304
   28     0.0453      0.0453     0.9304
   29     0.0453      0.0453     0.9304
   30     0.0453      0.0453     0.9304
   31     0.0453      0.0453     0.9304
   32     0.0453      0.0453     0.9304
   33     0.0453      0.0453     0.9304
   34     0.0453      0.0453     0.9304
   35     0.0453      0.0453     0.9304
   36     0.0453      0.0453     0.9304
   37     0.0453      0.0453     0.9304
   38     0.0453      0.0453     0.9304
   39     0.0453      0.0453     0.9304
   40     0.0453      0.0453     0.9304
   41     0.0453      0.0453     0.9304
   42     0.0453      0.0453     0.9304
   43     0.0453      0.0453     0.9304
   44     0.0453      0.0453     0.9304
   45     0.0453      0.0453     0.9304
   46     0.0453      0.0453     0.9304
   47     0.0453      0.0453     0.9304
   48     0.0453      0.0453     0.9304
   49     0.0453      0.0453     0.9304
   50     0.0453      0.0453     0.9304

 wR2(int) =  0.0453 (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:

   24861 total and   6576 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)

   24752 total and   6576 unique reflections left after |I-<I>|/su test

 (gI) raised to power 2.000 in error model

 g = 0.0298 gave best error model; g set to 0.0298 for statistics and .hkl
 file output

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   22.5  0.0345   0.865 - 0.917   0.941 - 1.029   0.640   18810   13574
    2   10.0  0.0316   0.871 - 0.963   0.966 - 1.029   0.644    5942    4674

 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\i13722\work\i13722.eps

   24752 Corrected reflections written to file C:\frames\guest\i13722\work\i13722_0m.hkl
 Estimated minimum and maximum transmission:  0.8873  0.9703
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.0200
 Lambda/2 correction factor = 0.0015

