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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Structure validation in chemical crystallography.
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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 checkCIF/PLATON 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. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions.
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checkCIF /普拉登网络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。报告的结构是不完整的检查在分析和相关分析,错误问题验证。的形式生成的警报列表问题要纠正,检查或评论。在很大程度上消除结构验证明显的问题与结构的报告发表在IUCr期刊,如改进的空间群过低对称。的当前状态和结构验证未来可能的扩展。

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