Structure validation in chemical crystallography

Anthony L. Spek

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Structure validation in chemical crystallography

机译：结构验证化学晶体学

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摘要

Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIFIPLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency.

机译：介绍了自动化结构验证化学结晶学大约12年前作为一个工具帮助从业人员指数晶体结构分析的增长。已经演变成一个易于使用的吗checkCIFIPLATON网络IUCr服务。一个晶体结构测定的结果作为CIF-formatted提供计算机可读文件。测试中的数据CIF的完整性、质量和一致性。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2009年第2期|148-155|共8页
作者
Anthony L. Spek;
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作者单位

Utrecht University, Bijvoet Center for Biomolecular Research, Padualaan 8, 3584 CH Utrecht, The Netherlands;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
easy-to-use; crystal structure; CrystallographyExponential Growth;

机译：简单易用,水晶结构;CrystallographyExponential增长;

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Structure validation in chemical crystallography

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