Searching the Cambridge Structural Database for polymorphs.
Searching the Cambridge Structural Database for polymorphs.
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在剑桥结构数据库中搜索多晶型物。
DOI：
10.1107/s0108768105020021
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
S. Motherwell
中科院分区：
文献类型：
--
作者：
J. van de Streek;S. Motherwell
为了识别剑桥结构数据库（CSD）中的所有多晶型对，设计了一种自动比较两种晶体结构的方法。该比较基于模拟粉末衍射图，但有特殊规定来处理由温度或压力引起的晶胞体积差异。在剑桥结构数据库的 325,000 个晶体结构中，鉴定并比较了同一化合物的 35,000 对晶体结构。总共鉴定出 7300 对多晶型物，其中 154 对以前未知。
In order to identify all pairs of polymorphs in the Cambridge Structural Database (CSD), a method was devised to automatically compare two crystal structures. The comparison is based on simulated powder diffraction patterns, but with special provisions to deal with differences in unit-cell volumes caused by temperature or pressure. Among the 325,000 crystal structures in the Cambridge Structural Database, 35,000 pairs of crystal structures of the same chemical compound were identified and compared. A total of 7300 pairs of polymorphs were identified, of which 154 previously were unknown.