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The Cambridge Structural Database: a quarter of a million crystal structures and rising
Abstract
The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80% of new structural data arrives electronically, mostly in CIF format, and the CCDC acts as the official crystal structure data depository for 51 major journals. The CCDC now maintains both a CIF archive (more than 73000 CIFs dating from 1996), as well as the distributed binary CSD archive; the availability of data in both archives is discussed. A statistical survey of the CSD is also presented and projections concerning future accession rates indicate that the CSD will contain at least 500000 crystal structures by the year 2010.
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“Edge-on aromatic liganding of anions is rare but not unprecedented in proteins19, and F- coordination by aromatic edges appears in many small-molecule structures20.”
From Crystal structures of a double-barrelled fluoride ion channel (2015) · cites this paper as [20]
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Sheldrick, G. M. (2015) · Acta Crystallographica Section C Structural Chemistry · doi:10.1107/s2053229614024218 · Cited by 43,982
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
MolProbity: More and better reference data for improved all‐atom structure validation
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Machine-learning-assisted materials discovery using failed experiments
Raccuglia, P., Elbert, K. C., Adler, P. D. F., Falk, C., Wenny, M. B., Mollo, A., Zeller, M., Friedler, S. A., Schrier, J., & Norquist, A. J. (2016) · Nature · doi:10.1038/nature17439 · Cited by 1,727
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Metadata
- Authors
- Allen, F. H.
- Venue
- Acta Crystallographica Section B Structural Science
- Published
- 2002-05-29
- Volume
- 58
- Issue
- 3
- Pages
- 380-388
- ISSN
- 0108-7681
- Cited by
- 9,898
- References
- 0
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- Allen, F. H. (2002). The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Crystallographica Section B Structural Science. https://doi.org/10.1107/s0108768102003890
