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绝对结构报告。

Absolute-structure reports.

作者信息

Flack Howard D

机构信息

Chimie minérale, analytique et appliquée, University of Geneva, Geneva, Switzerland.

出版信息

Acta Crystallogr C. 2013 Aug;69(Pt 8):803-7. doi: 10.1107/S0108270113014789. Epub 2013 Jul 9.

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.

摘要

以2011年1月至2012年11月(含)期间发表于《晶体学报C辑》的139个非中心对称晶体结构为基础,对绝对结构的报道进行了详细研究。这些结构测定涵盖了广泛的空间群、化学成分和共振散射贡献。将A和D定义为Friedel对映体强度的平均值和差值,使用2AD和选定D图检查了它们的拟合水平。结果发现,无论对Friedel对映体预期的共振散射贡献如何,Friedel差值强度通常受随机不确定性和系统误差的主导。提供了数据收集策略的分析。结果发现,导致Flack参数接近0.5的晶体结构测定不一定来自通过反演孪生的晶体。Friedifstat被证明是对Friedel对映体共振散射贡献的稳健估计量,受结构的特定空间群和特殊位置占有率的影响很小。在呈现非手性非中心对称晶体结构的论文文本中存在相当大的混淆。针对实验者对确定绝对结构不感兴趣的非中心对称晶体结构,提供了最佳处理方法的建议。

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