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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