Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data

被引：11

作者：

Zhou, Zhongfu

Siegler, Veronique

Cheung, Eugene Y.

Habershon, Scott

Harris, Kenneth D. M.

Johnston, Roy L.

机构：

[1] Cardiff Univ, Sch Chem, Cardiff CF10 3AT, Wales

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

来源：

CHEMPHYSCHEM | 2007年 / 8卷 / 05期

关键词：

genetic algorithm; global optimization; molecular solids; powder X-ray diffraction; structure elucidation;

D O I：

10.1002/cphc.200600726

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

(Chemical Equation Presented) A successful new strategy to determine the crystal structure from powder diffraction data is based on the genetic algorithm technique for global optimization. Individual molecules are defined as a small number of independent fragments rather than complete molecules (see figure); this increases the success rate, particularly in the challenging case of structure solution of conformationally flexible molecules. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：650 / 653

页数：4

共 40 条

[1] Solution of organic crystal structures from powder diffraction by combining simulated annealing and direct methods [J].