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Single-crystal structure validation with the program PLATON
Open accessAbstract
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.
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Citations
Cited by
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Li, Y., & Yu, J. (2014) · Chemical Reviews · doi:10.1021/cr500010r · Cited by 603
Tan, J. C., Bennett, T. D., & Cheetham, A. K. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1003205107 · Cited by 552
Zheng, S.-T., Bu, J. T., Li, Y., Wu, T., Zuo, F., Feng, P., & Bu, X. (2010) · Journal of the American Chemical Society · doi:10.1021/ja106903p · Cited by 373
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Song, C., Hu, J., Ling, Y., Feng, Y., Krishna, R., Chen, D.-L., & He, Y. (2015) · Journal of Materials Chemistry A · doi:10.1039/c5ta05481h · Cited by 91
Crystal Structure of Iron(II) Acetate
Weber, B., Betz, R., Bauer, W., & Schlamp, S. (2011) · Zeitschrift für anorganische und allgemeine Chemie · doi:10.1002/zaac.201000274 · Cited by 64
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Urusov, V. S., & Nadezhina, T. N. (2009) · Journal of Structural Chemistry · doi:10.1007/s10947-009-0186-9 · Cited by 63
Jia, Y.-Y., Liu, X.-T., Feng, R., Zhang, S.-Y., Zhang, P., He, Y.-B., Zhang, Y.-H., & Bu, X.-H. (2017) · Crystal Growth & Design · doi:10.1021/acs.cgd.7b00119 · Cited by 18
Metadata
- Authors
- Spek, A. L.
- Venue
- Journal of Applied Crystallography
- Published
- 2003-01-21
- Volume
- 36
- Issue
- 1
- Pages
- 7-13
- ISSN
- 0021-8898 (ISSN-L)
- OpenAlex
- W2166689829
- Cited by
- 14,084
- References
- 0
- FWCI
- 131.13
- Type
- journal article
- Language
- en
- Open access
- bronze
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