Quantifying Pseudosymmetry in Molecular Crystals

量化分子晶体中的伪对称性

阅读:1

Abstract

Crystal structures that exhibit approximate higher-order symmetry compared with their assigned space group are commonly termed pseudosymmetric. Unlike errors in space group assignments, which are corrected and well-documented in crystallographic databases, information about approximate symmetry is not always readily accessible, and generally lack clear quantification. Here we propose a shift in perspective on crystal pseudosymmetry, introducing quantification through the continuous symmetry measure (CSM) approach. This method, which has proven effective in numerous studies on individual molecules is applied to address crystals in which symmetry arises from the spatial arrangement of molecular sets, irrespective of the symmetry of the individual molecules. The method enables the analysis of extensive crystallographic datasets, uncovering hidden insights associated with approximate symmetry. This approach revises the binary classification of symmetric and asymmetric crystals, introducing a continuous, quantitative, and informative gradient of symmetry. Results of CSM analysis for a variety of crystals will be discussed.

特别声明

1、本页面内容包含部分的内容是基于公开信息的合理引用;引用内容仅为补充信息,不代表本站立场。

2、若认为本页面引用内容涉及侵权,请及时与本站联系,我们将第一时间处理。

3、其他媒体/个人如需使用本页面原创内容,需注明“来源:[生知库]”并获得授权;使用引用内容的,需自行联系原作者获得许可。

4、投稿及合作请联系:info@biocloudy.com。