Single-crystal structure validation with the program PLATON
Single-crystal structure validation with the program PLATON
复制标题
DOI：
10.1107/s0021889802022112
复制
发表时间：
2003-02-01
影响因子：
6.1
通讯作者：
Spek, AL
中科院分区：
文献类型：
--
作者：
Spek, AL
CIF格式的单晶结构测定结果现在可以通过自动程序进行常规验证。这样就可以避免发表论文中的许多错误。验证软件生成一组警报，详细说明实验者、作者、裁判和出版期刊要解决的问题。验证是由IUCr期刊Acta Crystallographica Section C开创的，目前是所有IUCr期刊提交出版的结构的标准程序。其他期刊正在执行验证程序。本文介绍了验证的概念和类的检查，进行了程序PLATON的一部分，IUCr checkCIF设施。PLATON验证可在结构细化的任何阶段运行，与所使用的结构测定包无关，建议在每次结构测定期间或至少在完成时用作常规工具。两个例子进行了讨论，适当的验证程序可以避免出版的不正确的结构，有严重后果的化学参与。
The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures. In this way, many errors in published papers can be avoided. The validation software generates a set of ALERTS detailing issues to be addressed by the experimenter, author, referee and publication journal. Validation was pioneered by the IUCr journal Acta Crystallographica Section C and is currently standard procedure for structures submitted for publication in all IUCr journals. The implementation of validation procedures by other journals is in progress. This paper describes the concepts of validation and the classes of checks that are carried out by the program PLATON as part of the IUCr checkCIF facility. PLATON validation can be run at any stage of the structure refinement, independent of the structure determination package used, and is recommended for use as a routine tool during or at least at the completion of every structure determination. Two examples are discussed where proper validation procedures could have avoided the publication of incorrect structures that had serious consequences for the chemistry involved.