A simulated annealing approach for crystal structure solution from powder diffraction data

被引：6

作者：

Engel, GE

Wilke, S

Harris, KDM

Kariuki, BM

Ahn, S

Leusen, FJJ

Neumann, MA

机构：

[1] Mol Simulat Ltd, Cambridge CB5 8RE, England

[2] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2001年 / 356卷

关键词：

powder diffraction; crystal structure solution; simulated annealing; molecular crystals;

D O I：

10.1080/10587250108023714

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We discuss fundamentals and applications of the program "Powder Solve" that has been developed to solve crystal structures directly from powder diffraction data. The program uses a combination of simulated annealing and rigid-body Rietveld refinement techniques to find the trial structure giving maximal agreement between calculated and experimental powder diffraction data (assessed using the profile R-factor R-wp). Two examples are highlighted to demonstrate the application of Powder Solve for molecular crystals defined by up to 18 variable degrees of freedom.

引用

收藏

页码：355 / 364

页数：10

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