

 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_B0542_01.raw
 Reading file mo_B0542_02.raw
 Reading file mo_B0542_03.raw

 Mean and maximum errors in direction cosine check function =   0.000   0.002
 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   19.886   19.958   20.675   90.016   90.990   89.985   55.04

 Scan  2-theta  high res  %[I>3sig(I)]
   1     0.00    0.7911      13.71
   2     3.56    0.7701      44.23
   3     4.66    0.7701      41.49

 Fast scans:  1

 These scans are used only to provide replacements for reflections missing
 in all other scans (e.g.  overloads suppressed by SAINT) and do not otherwise
 contribute to the final reflection file.

 Fast scans truncated to  1.5000 Angstroms

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

 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

   81210 Reflections of which  19297 unique;  113.11 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:   643  2101  3439  5838  2720  3431   518   589    18

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:  1982  5585  2675  1516  1844  2683   945   489  1578


 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

   49978 Reflections employed for parameter determination
 Effective data to parameter ratio =   52.24

 wR2(int) =  0.0847 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0637      0.0550     0.9041
    2     0.0531      0.0522     0.9066
    3     0.0518      0.0515     0.9069
    4     0.0513      0.0511     0.9071
    5     0.0510      0.0510     0.9072
    6     0.0509      0.0508     0.9073
    7     0.0508      0.0508     0.9073
    8     0.0507      0.0507     0.9074
    9     0.0507      0.0507     0.9074
   10     0.0507      0.0507     0.9074
   11     0.0507      0.0507     0.9074
   12     0.0507      0.0507     0.9074
   13     0.0507      0.0507     0.9074
   14     0.0507      0.0507     0.9074
   15     0.0507      0.0507     0.9074
   16     0.0507      0.0507     0.9074
   17     0.0507      0.0507     0.9074
   18     0.0507      0.0507     0.9074
   19     0.0507      0.0507     0.9074
   20     0.0507      0.0507     0.9074
   21     0.0507      0.0507     0.9074
   22     0.0507      0.0507     0.9074
   23     0.0507      0.0507     0.9074
   24     0.0507      0.0507     0.9074
   25     0.0507      0.0507     0.9074
   26     0.0506      0.0507     0.9074
   27     0.0506      0.0507     0.9074
   28     0.0506      0.0507     0.9074
   29     0.0506      0.0507     0.9074
   30     0.0506      0.0507     0.9074
   31     0.0506      0.0507     0.9074
   32     0.0506      0.0507     0.9074
   33     0.0506      0.0507     0.9074
   34     0.0506      0.0507     0.9074
   35     0.0506      0.0507     0.9074
   36     0.0506      0.0507     0.9074
   37     0.0506      0.0507     0.9074
   38     0.0506      0.0507     0.9074
   39     0.0506      0.0507     0.9074
   40     0.0506      0.0507     0.9074
   41     0.0506      0.0507     0.9074
   42     0.0506      0.0507     0.9074
   43     0.0506      0.0507     0.9074
   44     0.0506      0.0507     0.9074
   45     0.0506      0.0507     0.9074
   46     0.0506      0.0507     0.9074
   47     0.0506      0.0507     0.9074
   48     0.0506      0.0507     0.9074
   49     0.0506      0.0507     0.9074
   50     0.0506      0.0507     0.9074

 wR2(int) =  0.0507 (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:

   81210 total and  19297 unique reflections assuming Friedel's law
 plus   9313 total and  2660 unique reflections in fast scans

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

   80932 total and  19290 unique reflections left after |I-<I>|/su test
 plus   9259 total and  2656 unique reflections in fast scans

 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)
   1f  0.0  0.1454  0.841 - 1.056  0.953 - 1.071  1.104  0.0310  32.2    9259    4345
   2   3.6  0.0634  0.635 - 0.946  0.953 - 1.072  0.735  0.0310  32.2   58982   34682
   3   4.7  0.0708  0.850 - 1.034  0.953 - 1.061  0.740  0.0310  32.2   21950   12354

 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_B0542.eps

 Reflections not merged
      73 Overloads replaced by fast scan measurements
   81005 Corrected reflections written to file mo_B0542_0m.hkl
 Estimated minimum and maximum transmission:  0.3812  0.4305
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.6000

