May 2021 Data update

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Written by

Yu Gan

Posted on

May 26, 2021

We are pleased to announce the May 2021 data update of the Cambridge Structural Database (CSD) is now available!  This data update brings you 17,004 new organic and metal-organic experimentally determined structures (17,651 new entries) and increases the total size of the CSD to over 1,113,000 structures (1,135,000 entries).

With over 17,000 new structures available this new release brings you over 17,000 reasons to update your version of the CSD as every individual structure tells a story. By updating you can learn about the latest structural research, discover new ground breaking structures and ensure your search results are as comprehensive and up to date as possible. Adding to the wealth of data in the CSD also continues to grow the knowledge you can learn from the collection and helps to increase the confidence you can have in your insights from the data. As well as crystallographic information the update also brings you over 390 associated melting points, 640 polymorphs, 15,000 crystal colours and habits so there may be more to explore than you might think.

So, what can you expect to find in this update?

There are many structures for you to discover in this release and here are just a few to get you started. Our first highlight is the addition of two new curium(iii) containing structures (CSD recodes ONUXON and XUKXAF) which has taken our collection of Cm structures into double digits. To better understand actinides in aqueous media, Benjamin W. Stein and co-workers studied Ac3+ and Cm3+ in different acetic acid/acetate concentrations. CSD refcode ONUXON  (DOI: 10.5517/ccdc.csd.cc25p2ts)


CSD Entry ONUXON one of the new Cm structures


As well as adding thousands of new substances to the CSD this update also includes a number of re-refinements and re-determinations of existing structures. One example of this is an IUCrJ paper (DOI: 10.1107/S2052252520010441) which has over 400 structures of oxalic acid dihydrate re-refined with different methods and resolution cut-offs which are divided into five refcode families. These families of structures help us to understand how using alternative electron density models changes the accuracy and precision of X-ray and neutron diffraction results and the authors (Sanjuan-Szklarz et al.) outline how using aspherical approaches could open new routes for improving existing structural information collected over the last century.

Our final structures to highlight are our growing number of datasets that have been shared directly through the CSD without an associated scientific article. The May update includes 1,640 of these new CSD Communications, which takes the whole collection to well over 40,000. One of them, CSD refcode GAJROC (DOI: 10.5517/ccdc.csd.cc1zfvt2) has been isolated from Corydalis mucronifera Maxim and the authors have reported significant AChE inhibitory activity.

Installing the updates

The CSD Portfolio has a built-in auto-update mechanism that makes updating the data and software easy and will also notify you if an update is available. To use this auto-update mechanism you need to have already installed the 2020.3 version of our software. More information is available via our Support section.

If you would prefer to download and install an update manually or you are unable to run the auto-update mechanism through your computer, then all of our updates are also made available via the 'Data & Software Updates' section of our Downloads page and you can install them manually.  If you are having problems installing the updates please see our FAQ for more details and other options.


Learn more about the Cambridge Structural Database (CSD) here.

Explore case studies from the literature which used the CSD here.


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