Freely Available, Automated Tool for Checking Unit Cells against the CSD during Data Collection
CellCheckCSD is a command-line tool for performing crystal structure reduced cell checks against the Cambridge Structural Database (CSD). Before collecting a full data set you can check your pre-experiment unit cell against the CSD for the purpose of:
- Matching a known crystal structure against the cell dimensions previously published.
- Checking that a new crystal sample you are looking to collect has not been published before.
- Helping to check that starting materials or a reaction by-product have not been crystallized by accident.
“I’m very impressed, both with the speed of the search and the ease of access to the results. On several occasions, I’ve identified known compounds in less than 30 seconds from the shutter opening. It takes longer to mount the crystal! I can’t see why anyone would not want to have it installed as part of their CrysAlisPro software.“- Dr. Gary S. Nichol, Crystallography Service Manager, University of Edinburgh
CellCheckCSD has been developed for automated use through the Rigaku software package CrysAlisPro, but is also available through the Bruker software suite APEX4. If you are interested in the use of the software for another purpose or linking to the tool from your own software, please get in touch with us at
CellCheckCSD can be downloaded free of charge once a simple registration step has been completed. Please note that as a free service, CCDC may be unable to provide support for CellCheckCSD.