A method for automated determination of the crystal structures from X-ray powder diffraction data

被引：0
作者：
D. W. M. Hofmann
L. N. Kuleshova
机构：
[1] University of Frankfurt am Main,Nesmeyanov Institute of Organoelement Compounds
[2] Russian Academy of Sciences,undefined
来源：
Crystallography Reports | 2006年 / 51卷
关键词：
61.66.Hq;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
An algorithm is proposed for determining the crystal structure of compounds. In the framework of this algorithm, X-ray powder diffraction patterns are compared using a new similarity index. Unlike the indices traditionally employed in X-ray powder diffraction analysis, the new similarity index can be applied even in the case of overlapping peaks and large differences in unit cell parameters. The capabilities of the proposed procedure are demonstrated by solving the crystal structures of a number of organic pigments (PY111, PR181, Me-PR170).
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页码：419 / 427
页数：8
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