Solving crystal structures in P1: an automated procedure for finding an allowed origin in the correct space group
Solving crystal structures in P1: an automated procedure for finding an allowed origin in the correct space group
复制标题
求解 P1 中的晶体结构：在正确空间群中查找允许原点的自动化程序
DOI：
10.1107/s0021889800000157
复制
发表时间：
2000
影响因子：
6.1
通讯作者：
G. Polidori
中科院分区：
文献类型：
--
作者：
M. C. Burla;B. Carrozzini;G. Cascarano;C. Giacovazzo;G. Polidori
P1中的晶体结构溶液可能特别适合于在其他空间群中结晶的复杂晶体结构。然而，往往需要额外的努力和人为干预，才能根据实际空间群的允许起源，正确定位由此获得的结构模型。本文描述了一种能够执行这种任务的自动程序，允许常规地通过到正确的空间组和随后的结构细化。实验结果证明了该方法的有效性。
Crystal structure solution in P1 may be particularly suitable for complex crystal structures crystallizing in other space groups. However, additional efforts and human intervention are often necessary to locate correctly the structural model so obtained with respect to an allowed origin of the actual space group. An automatic procedure is described which is able to perform such a task, allowing the routine passage to the correct space group and the subsequent structure refinement. Some tests are presented proving the effectiveness of the procedure.