CellCheckCSD
Freely Available, Automated Tool for Checking Unit Cells Against the CSD and ICSD During Data Collection
CellCheckCSD is a command-line tool for performing crystal structure reduced cell checks against the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD).
Before collecting a full data set you can check your pre-experiment unit cell against the CSD and ICSD 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.
“With CellCheckCSD it is possible to easily check whether a crystal structure is already known at a very early stage of crystal structure determination, thus avoiding unnecessary and time-consuming redeterminations of known compounds. The integration of inorganic data from the ICSD into the CellCheckCSD tool is a major advantage for crystallography and the scientific community. It will expand the application of this tool to new areas and contribute to the standardization of crystallographic procedures. The integration will also help researchers working in interdisciplinary research areas (such as battery or solar cell research) who no longer need to check multiple sources for the same information.” Dr. Stephan Rühl, FIZ Karlsruhe – Leibniz Institute for Information Infrastructure
“The latest extension of CellCheckCSD now enables robust structural duplication checking for inorganic as well as organic and metal-organic compounds, significantly broadening its scope and applicability. This development will serve as an invaluable resource for the community, ensuring greater reliability and efficiency in structural validation, and will also be a welcome addition to the IUCr checkCIF service.” IUCr
CellCheckCSD has been developed for automated use through the Rigaku software package CrysAlisPro, but is also available through the Bruker software suite APEX.
CellCheckCSD is also incorporated into IUCr journal workflows and an optional check in the checkCIF structural validation tool.
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, we may be unable to provide support for CellCheckCSD.
“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