Blog CSD

In recent years the world of scientific publishing has seen an increased interest in the data behind scientific articles and in publishing this data, sometimes without the article at all.  This can be seen in the rise of data journals and databases.  For many years the Cambridge Crystallographic Data Centre (CCDC) has offered a way to share crystal structure data without an associated scientific paper, so called CSD Communication (CSD Comms).  This allows authors to get credit for their work, which would gain them nothing sitting in a drawer or on a hard drive.  However, one of the most common concerns we hear about CSD Communications is regarding the quality of these structures that have not undergone peer-review and how we ensure the continued integrity of the Cambridge Structural Database (CSD).  With this in mind, we have used three methods to investigate potential differences in the data quality between structures from different journals and structures without traditional peer‑review.  We selected a range of high impact journals covering science, general chemistry and crystallography, as well as a data journal along with the CCDC’s own CSD Communications.

The recent August update to the Cambridge Structural Database (CSD) brought the total number of entries in the database to over 950,000, meaning the next big milestone will be 1 million. This is a huge achievement of the crystallographic community, and in the months leading up to this milestone we’ll be demonstrating the value that can be gained from this crystal data and looking to what can be accomplished in the future.

Jack Dunitz is a well-known chemist and chemical crystallographer with an extraordinary research history in structural chemistry. A recurring theme in Jack’s research has been use of crystal structure analysis to study chemical problems such as molecular conformation, reaction paths, intermolecular interactions, molecular motion in solids and solid-state reactions. It is not surprising therefore, given his research history, that Jack has long had a close connection with both the Cambridge Structural Database (CSD) and the Cambridge Crystallographic Data Centre (CCDC). Not only has Jack been a staunch supporter and frequent user of the CSD, he was also one of the inaugural Governors of the CCDC when the centre was first established as an independent, not-for-profit organisation and served on the board from 1987-1999.

As I write, the CSD now contains 801,590 entries and you can see from our recent announcement, that the 800,000th entry to be added is a di-copper paddle wheel structure containing a uracil derivative published by colleagues in Spain. 

One of the benefits of my role at the CCDC is the chance to look at some of the latest scientific research taking place, as I review structures before they are added to the Cambridge Structural Database (CSD). Occasionally I come across a structure that looks quite unusual at first glance, so much so that it’s hard to resist taking a closer look.

A guest blog by Thom, one of CCDC’s co-funded  summer students​

This summer I decided to enhance (and help fund!) my Chemistry degree in Edinburgh by entering the world of crystallography for a few months, including a week’s visit to the home of the CSD in Cambridge.

My week of experience at the CCDC has opened my eyes to the tireless work and expertise which maintains and develops such an immense, and impressive, catalogue of data. The CCDC is truly a machine: its gears turning under the constant flow of deposits, while its developers work to refine the already sophisticated editorial process through the production and utilisation of immaculate pieces of software.