Literature DB >> 23907862

Absolute-structure reports.

Howard D Flack1.   

Abstract

All the 139 noncentrosymmetric crystal structures published in Acta Crystallographica Section C between January 2011 and November 2012 inclusive have been used as the basis of a detailed study of the reporting of absolute structure. These structure determinations cover a wide range of space groups, chemical composition and resonant-scattering contribution. Defining A and D as the average and difference of the intensities of Friedel opposites, their level of fit has been examined using 2AD and selected-D plots. It was found, regardless of the expected resonant-scattering contribution to Friedel opposites, that the Friedel-difference intensities are often dominated by random uncertainty and systematic error. An analysis of data collection strategy is provided. It is found that crystal-structure determinations resulting in a Flack parameter close to 0.5 may not necessarily be from crystals twinned by inversion. Friedifstat is shown to be a robust estimator of the resonant-scattering contribution to Friedel opposites, very little affected by the particular space group of a structure nor by the occupation of special positions. There is considerable confusion in the text of papers presenting achiral noncentrosymmetric crystal structures. Recommendations are provided for the optimal way of treating noncentrosymmetric crystal structures for which the experimenter has no interest in determining the absolute structure.

Entities:  

Keywords:  Flack parameter; absolute structure; non-centrosymmetric structure

Year:  2013        PMID: 23907862     DOI: 10.1107/S0108270113014789

Source DB:  PubMed          Journal:  Acta Crystallogr C        ISSN: 0108-2701            Impact factor:   1.172


  2 in total

1.  Absolute configuration of naturally occurring glabridin.

Authors:  Charlotte Simmler; Frank R Fronczek; Guido F Pauli; Bernard D Santarsiero
Journal:  Acta Crystallogr C       Date:  2013-10-09       Impact factor: 1.172

2.  Absolute Configuration and Polymorphism of 2-Phenylbutyramide and α-Methyl-α-phenylsuccinimide.

Authors:  Victor N Khrustalev; Bhupinder Sandhu; Samuel Bentum; Alexandr Fonari; Arcadius V Krivoshein; Tatiana V Timofeeva
Journal:  Cryst Growth Des       Date:  2014-06-05       Impact factor: 4.076

  2 in total

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