Recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data

被引：7

作者：

Harris, KDM ^{[1
]}

Johnston, RL ^{[1
]}

Turner, GW ^{[1
]}

Tedesco, E ^{[1
]}

Cheung, EY ^{[1
]}

Kariuki, BM ^{[1
]}

机构：

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

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2002年 / 389卷

关键词：

powder diffraction; structure determination; oligopeptides;

D O I：

10.1080/10587250290191910

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

For those solids that can be prepared only as microcrystalline powders, and are not suitable for investigation by single crystal diffraction methods, it is necessary to carry out structure determination using powder diffraction data. Here we highlight recent developments in the opportunities for solving molecular crystal structures from powder diffraction data, focusing on a direct-space strategy in which a hypersurface based on the powder profile R-factor R-wp is searched using a Genetic Algorithm. Recent fundamental developments are described, and the application of the method is illustrated by the structure determination of two oligopeptide materials.

引用

页码：123 / 129

页数：7

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