A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals
A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals
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DOI：
10.1039/b502484f
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发表时间：
2005-05-04
期刊：
影响因子：
3.1
通讯作者：
Hursthouse, MB
中科院分区：
文献类型：
--
作者：
Gelbrich, T;Hursthouse, MB
描述了一种用于鉴定在特定分子（多晶型物）的不同晶体结构中的0维、1维或2维或相似分子（族）的晶体结构中的相似“超分子结构”（完整晶体结构的子组分）以及在同构组装中的3维的方法。一个计算机程序，XPac，已被开发，使一个方便的应用程序的方法，并提出了相似关系的量化程序。该方法被证明和讨论的基础上，一些案例研究。已经发现，不同维度的超分子结构是频繁的，因此，可能是成核，晶体生长和多态性的考虑中的重要特征。
A method is described for the identification of similar "supramolecular constructs'' ( sub-components of complete crystal structures) of 0-, 1- or 2-dimensionality in different crystal structures of specific molecules ( polymorphs) or crystal structures of similar molecules ( families) and of 3-dimensionality in isostructural assemblies. A computer program, XPac, has been developed to enable a convenient application of the method, and procedures for the quantification of similarity relationships are proposed. The method is demonstrated and discussed on the basis of a number of case studies. It has been found that supramolecular constructs of different dimensionality are frequent and, therefore, likely to be important features in the consideration of nucleation, crystal growth and polymorphism.