checkCIF procedure

PLAT021


PLAT021 Type_4 Check expected number of reflections (Max = 1 Centro, 2 - non-centro)
 The number of unique relections is the value reported in the CIF with the
 dataname '_reflns_number_total'. The expected number of reflections 
 corresponds to that in the asymmetric unit of the Laue group. Expected ratio:
 less-or-equal 1 for centro symmetric structures and less than 2 for
 non-centrosymmetric structures. 
 Reasons to exceed those numbers can be:
  1 - Systematic absencies not omitted from the observed data count.
  2 - Refinement with redundant (i.e. not merged/unique) data set.  
  3 - SHELXL HKLF 5 Refinement  
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