New and Improved CSD – The 2023 November Data Update
November 30, 2023
A new version of the entire Cambridge Structural Database (CSD) (moving from CSD version 5.44 to 5.45) is now available, adding 10,837 structures (11,411 new entries). This takes the total size of the database to 1,254,560 structures (1,284,316 entries). This full release includes improvements to existing entries and new entries. It also means the knowledge bases such as Mogul and IsoStar have been updated.
Over half of the CSD is actually metal-organic entries – 55% (707,398 entries) are metal-organic and 45% (576,918 entries) are organic. You can read about how to search the CSD for structures featuring ligands commonly used in the organometallic research field in this blog. A sub-field of metal-organic research is catalysts. Metal-organic structures are useful for various applications, including catalytic design. You can find out more in our blog on Better Catalysts… a Nobel Pursuit. The wealth of data in the CSD can be used to help design better catalysts.
We don’t just add entries to our database, we improve current entries with better representation and additional data too. During 2023 over 191,000 existing entries in the CSD were improved to feature additional data such as; bioactivity, natural source, oxidation states, labelled radical species and polymorphs and improved clarity in the melting point and recrystallisation data fields. At the CCDC data integrity is a key focus. This release increases the total number of retractions in the CSD to 738. A full update on our efforts in this area is provided at November 2023 Update on Our Ongoing Investigations in to Structures Associated with a Pre-print on a Papermill in Crystallography.
Don’t miss a thing! We don’t just collect data for structures that are published in journals. We also enable crystallographers to share more of their data with scientists worldwide through CSD Communications. The update adds 1,475 new CSD Communications bringing the total number to 55,505 entries. You can find out more about CSD Communications here.
Every entry in the database is valuable as without each individual entry adding to the collective insight, we wouldn’t be able to discover new knowledge that transcends the results of the individual experiments. Of course, it’s fun to highlight some individual structures like the ones below.
The 2 structures shown below are molecular hyperboloids. A hyperboloid is a quadric surface that is not a cone or a cylinder and has 3 pairwise perpendicular axes of symmetry and 3 pairwise perpendicular planes of symmetry.
The crystal structures, CSD Entries BICXEU and BICXIY, are nanometer sized hyperboloidal structures formed from oligomerization and they feature nanometer sized pores. These structures are published by Koki Ikemoto, Daiya Nagata, Taisuke Matsuno and Hiroyuki Isobe in Chemistry-An Asian Journal, DOI: 10.1002/asia.202300046.
The structure shown below is a metal-organic complex with a ruthenium metal centre and an N-heterocyclic carbene (NHC) ligand.
This structure, published by Gal Segalovich-Gerendash, Mark Baranov, N. Gabriel Lemcoff and Ravindra S. Phatake in Organometallics (DOI: 10.1021/acs.organomet.3c00093) has shown good activity upon thermal activation to catalyse a ring closing metathesis reaction.
Below is a doubly oxidized carbene species with just four valence electrons, reported by The Bertrand group (Ying Kai Loh, Mohand Melaimi, Milan Gembicky, Dominik Munz, Guy Bertrand) from the University of California. The di-coordinate carbon centre shows substantial electrophilicity.
Their work, published in Nature (London) (DOI: 10.1038/s41586-023-06539-x) “demonstrates that bulky strong electron-donor substituents can be used both to mask vacant orbitals at the central carbon atom and to prevent the two anions from coordination, paving the way for the isolation of a variety of doubly oxidized carbenes.”
How to Get the Update
All available software or data updates can be applied by using the CCDC maintenance tool in the installation and selecting the Check for Updates option. If you have any questions our support team will be more than happy to help.
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- Check out the Cambridge Structural Database (CSD) for yourself and see how your research can benefit from the combined knowledge of over 1.25M small-molecule organic and metal-organic crystal structure data.
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