A Monte Carlo approach to crystal structure determination from powder diffraction data

被引：20

作者：

Brodski, V ^{[1
]}

Peschar, R ^{[1
]}

Schenk, H ^{[1
]}

机构：

[1] Univ Amsterdam, IMC, Crystallog Lab, NL-1018 WV Amsterdam, Netherlands

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2003年 / 36卷

关键词：

D O I：

10.1107/S0021889802023208

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new direct-space method for ab initio solution of crystal structures from powder diffraction data is presented. The approach consists of a combined global minimization of R-wp and the potential energy of the system. This method was tested on two organic compounds with known structure and also applied successfully in the structure determination of the previously unknown structure of melamine pyrophosphate.

引用

页码：239 / 243

页数：5

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