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III. The integrity of published information: Validating a small-unit-cell structure; understanding checkCIF reports

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III. The integrity of published information: Validating a small-unit-cell structure; understanding checkCIF reports
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15
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CC Attribution 3.0 Germany:
You are free to use, adapt and copy, distribute and transmit the work or content in adapted or unchanged form for any legal purpose as long as the work is attributed to the author in the manner specified by the author or licensor.
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Release Date2013
LanguageEnglish

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Abstract
When small structures are submitted for publication in IUCr journals, they are analysed as part of the peer review process by the software suite checkCIF. The goal of this analysis is to provide an objective assessment of the quality and reliability of the published structure, with reference both to the available experimental data and the level of consistency with known chemistry. For this to work well, validation protocols have to keep up with advances in structure determination methodologies. Consequently, it is important that CIF tools and definitions are both practical and extended and revised regularly. The purpose and output of validation also have to be understood easily by users, reviewers and journal editors, some of whom may not be expert crystallographers.
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