Crystallography is unique amongst scientific disciplines in that so many data are published and available for others to investigate and utilise. Databases containing records and data from crystallographic experiments (including the CSD, ICSD and PDB) were founded early when the number of experiments being carried out was small. This undoubtedly helped the culture of the community (most crystallographers take it for granted that such databases exist and provide useful data) and has provided comprehensive collections of crystal data. If such databases did not exist and had to be started now, the task would appear overwhelming; the task of keeping the CSD up to date with the number of crystal structures currently published is by no means trivial!
However, every crystallographer has structures that for one reason or another don’t get published, and many scientists have structures in a PhD thesis that they never quite got round to writing up. After all the time, effort (and money) it takes to synthesise a compound, collect crystal data and complete refinement, many structures end up languishing on a hard drive or in a PhD thesis on a shelf. You may not consider your crystal structure(s) to be significant to your research, but aspects of the structure determination experiment or the structure itself (e.g. bonds, angles, torsions, ring geometries), whether conventional or novel, may be significant to another researcher. Adding the structure to the CSD will help others identify the compound (using our free CellCheckCSD software), and add to the body of knowledge about molecular geometry and crystal packing.
A carbamoyl-substituted dicarba-dodecaborane (CSD refcode UDOQUB) submitted as a Private Communication in 2013.
The CCDC has a mechanism for getting such data into the public domain, called Private Communications. This is simply a way for you to add crystal structures to the CSD (thereby making the data available to CSD users worldwide) without the requirement of publishing the data with a journal. There are already over 8,000 such structures in the CSD, but we at the CCDC are convinced that this is only a tiny percentage of all the unpublished refinements out there. Adding a Private Communication to the CSD is very easy and quick to do; just upload a CIF of your structures using our
‘Deposit a structure’ service, include your details (and those of your structure!), then select the option “I do not want to publish; add to the CSD as a personal/private communication”. That’s all there is to it. We’ll then store your data and make it available to the scientific community. If you have already deposited your structural data with the CCDC, then the process is even easier. All you need to do is to let us know the CCDC number(s) of the structures you would like added to the database as private communications in an email to
deposit@ccdc.cam.ac.uk and we will do the rest.
Adding your structures as Private Communications to the CSD will also help you because the CCDC will ensure your data are kept safe and readily available via our ‘Data Request’ service, meaning the next time you upgrade a computer you won’t have to worry that potentially valuable research is lost.
2014 is the International Year of Crystallography. So, if you have a few unpublished crystal structures sitting around somewhere, please make a New Year’s resolution to submit them for inclusion in the CSD, to add to the value that crystallography is contributing to the scientific community.
