The DOI matches its Crossref record.
Structure validation in chemical crystallography
Open accessAbstract
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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Crystal structure refinement with SHELXL
Sheldrick, G. M. (2015) · Acta Crystallographica Section C Structural Chemistry · doi:10.1107/s2053229614024218 · Cited by 43,982
SHELXT – Integrated space-group and crystal-structure determination
Sheldrick, G. M. (2015) · Acta Crystallographica Section A Foundations and Advances · doi:10.1107/s2053273314026370 · Cited by 29,831
The Cambridge Structural Database
Groom, C. R., Bruno, I. J., Lightfoot, M. P., & Ward, S. C. (2016) · Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials · doi:10.1107/s2052520616003954 · Cited by 10,297
Kökçam-Demir, Ü., Goldman, A., Esrafili, L., Gharib, M., Morsali, A., Weingart, O., & Janiak, C. (2020) · Chemical Society Reviews · doi:10.1039/c9cs00609e · Cited by 895
Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels
Herm, Z. R., Wiers, B. M., Mason, J. A., van Baten, J. M., Hudson, M. R., Zajdel, P., Brown, C. M., Masciocchi, N., Krishna, R., & Long, J. R. (2013) · Science · doi:10.1126/science.1234071 · Cited by 710
Metadata
- Authors
- Spek, A. L.
- Venue
- Acta Crystallographica Section D Biological Crystallography
- Published
- 2009-01-20
- Volume
- 65
- Issue
- 2
- Pages
- 148-155
- ISSN
- 0907-4449 (ISSN-L)
- OpenAlex
- W2145538332
- Cited by
- 15,432
- References
- 0
- FWCI
- 952.67
- Type
- journal article
- Language
- en
- Open access
- hybrid
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Structure validation in chemical crystallography. https://app.cochat.ai/papers/10.1107/s090744490804362x
- The paper
- Spek, A. L. (2009). Structure validation in chemical crystallography. Acta Crystallographica Section D Biological Crystallography. https://doi.org/10.1107/s090744490804362x
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
