使用剑桥结构数据库验证粉末结构

Q2 Chemistry

Zeitschrift Fur Kristallographie Pub Date : 2007-11-01 DOI:10.1524/ZKRI.2007.2007.SUPPL_26.209

G. Barr, W. Dong, C. Gilmore, A. Kern, A. Parkin, Chick C. Wilson

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引用次数: 1

摘要

提出了一种利用粉末衍射数据验证有机和有机金属晶体结构的方法。它使用与剑桥结构数据库中的结构进行搜索和比较，并结合多元分析和聚类技术。给出了一个使用磺胺类化合物的例子。相关软件(dSNAP)可以免费下载。

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Using the Cambridge Structural Database to validate powder structures

A method of validating organic and organometallic crystal structures solved using powder diffraction data is presented. It uses searches and comparisons with structures in the Cambridge Structural Database coupled with multivariate analysis and Clustering techniques. An example using sulphonamides is presented. The associated software (dSNAP) is available as a free download.

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来源期刊

Zeitschrift Fur Kristallographie 物理-晶体学

CiteScore

1.47

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials ISSN 0044-2968 Founded in 1877 by Paul Groth Zeitschrift für Kristallographie is one of the world’s oldest scientific journals. In original papers, letters and review articles it presents results of theoretical or experimental study on crystallography.