Sharing Unpublished Crystal Structures through CSD Communications

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Written by

Clare Tovee

Posted on

January 24, 2023

Many researchers have crystal structures that don’t get published in the scientific literature. These unpublished structures, sat forgotten on computer hard drives, are a valuable, untapped, and inaccessible scientific resource. Publishing these structures directly in the Cambridge Structural Database (CSD) as CSD Communications enables other scientists to find, access and reuse these previously unpublished data in their future research.

A new article published in IUCrJ describes this innovative initiative to make more crystal structure data available for the public benefit.

Increasing the Relevance and Accuracy of the CSD

CSD Communications (previously Private Communications) have seen a remarkable increase since 2015. This data contributes to the overall knowledge available on small molecule crystallography.  These structures can increase the relevance and accuracy of data mining results, with nearly two thirds of CSD Communications structures not otherwise found in the CSD.  Authors also benefit from the long-term preservation of their data and gain recognition for the work, as each dataset is assigned a data DOI and the CSD Communications collection has an ISSN.

CSD Communication growth

Increasing Chemical Diversity

CSD Communications are chemically diverse. Comparisons show these structures to be similar to the whole CSD, including proportions of space groups and types of structures in CSD subsets. However, the proportion of organic structures is higher than in the CSD.  The quality of CSD Communications for use in further research is also demonstrated by a similar average R-factor.  

The paper describes how to add structures as CSD Communications, a simple online process.  The structures then undergo scientific validation and any additional information in lieu of a publication is used to enrich the entry. This includes adding a full list of authors for proper attribution. There are CSD Communications from scientists all over the world and many more are added every year by the global community, in the hope of making more data available to researchers. 

Next Steps

Read the paper in IUCrJ - CSD Communications of the Cambridge Structural Database, Gregory M. Ferrence, Clare A. Tovee, Stephen J.W. Holgate, Natalie T. Johnson, Matthew P. Lightfoot, Kamila L. Nowakowska-Orzechowska and Suzanna C. Ward, IUCrJ, (2023) Volume 10, Part 1, Pages 6-15, https://doi.org/10.1107/S2052252522010545.

More information about CSD Communications and how to deposit them can be found here.

Explore structures published as CSD Communications in our online access structures service, by searching Journal = CSD Communications.

Learn more about the Cambridge Structural Database (CSD).

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