Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 8 (August 2013)

scientific comment

Acta Cryst. (2013). C69, 803-807    [ doi:10.1107/S0108270113014789 ]

Absolute-structure reports

H. D. Flack

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.

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

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[ doi:10.1107/S0108270113014789/ln3158sup1.pdf ]
Relevant statistics on structures

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[ doi:10.1107/S0108270113014789/ln3158sup2.pdf ]
2AD plots

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[ doi:10.1107/S0108270113014789/ln3158sup3.pdf ]
Selected D plots


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