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Chirok: a post-refinement tool to analyse absolute structure
Journal of Applied Crystallography ( IF 6.1 ) Pub Date : 2020-06-12 , DOI: 10.1107/s1600576720006214
Vadim Dyadkin , Philip Pattison , Dmitry Chernyshov

Chirok is software for a post-refinement test of the absolute structure. The software allows a user to calculate a distribution of the measure of chirality based on intensity quotients and linked to the Flack parameter. The distribution is fitted by a set of peak functions, the refined centre of which gives an estimate of the Flack parameter with the same or better precision compared with the usual refinement schemes. The use of this software is illustrated with a collection of published data for chiral structures.

中文翻译:

Chirok:一种用于分析绝对结构的细化后工具

Chirok 是用于绝对结构细化后测试的软件。该软件允许用户根据强度商计算手性测量的分布并与 Flack 参数相关联。该分布由一组峰值函数拟合,与通常的细化方案相比,其细化中心以相同或更好的精度给出了 Flack 参数的估计。该软件的使用通过一系列已发布的手性结构数据进行说明。
更新日期:2020-06-12
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