Structure-factor statistics and crystal symmetry

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Abstract

This article briefly summarizes the ideal structure-factor statistics, which are usually the only ones that are applied at the stage of resolution of space-group ambiguities, and points out their disadvantages. Next, the non-ideal structure-factor statistics, i.e. those taking any atomic composition into account, are summarized and applied to several examples, based on real intensity data. The superiority of the non-ideal statistics, when applied to the problematic space group , is obvious. It is also shown that statistics for some orthorhombic space groups are rather insensitive to atomic heterogeneity. A table of coefficients is presented from which non-ideal statistics can be computed for all the space groups of the triclinic, monoclinic and orthorhombic systems.

Original languageEnglish
Pages (from-to)389-392
Number of pages4
JournalJournal of Applied Crystallography
Volume45
Issue number3
DOIs
StatePublished - Jun 2012

Keywords

  • crystal symmetry
  • non-ideal statistics
  • space-group ambiguities
  • structure-factor statistics

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