June 2022 CSD data update

We are pleased to announce the June 2022 data update of the Cambridge Structural Database (CSD) is now available. This second update of the year brings 15,450 new experimentally determined structures (15,998 new entries) which brings the total number of entries in the CSD to almost 1.2 million.

What is in the June 2022 CSD update?

There is a plethora of new and diverse structures being delivered straight to your desktop in this update, expanding the wealth of knowledge contained within the CSD. Here we select a few structures to introduce some of the new additions to the database.

Of these new structures, 8374 entries are organic and this includes a world leading new organic explosive (CSD Entry NAYKEH), based on a nitrated amino benzene ring reported by Qi Sun et al. in Science Advances. Owing to an extensive network of intramolecular and intermolecular hydrogen bonds, this molecule also shows higher relative stability to water compared to similar explosive molecules.

CSD Entry NAYKEH an explosive with higher relative stability to water

CSD Entry NAYKEH

 

Further organic molecule highlights include two new polymorphic forms of the antifungal drug griseofulvin (CSD Entry GRISFL32, Form V), which are just two examples of the 496 new polymorphic structures to be found in this data update. The new forms IV and V crystallised from a polyethylene glycol dispersion and the work is reported by Xiao Ou et al. in Crystal Growth and Design.

CSD Entry GRISFL32 a new polymorphic form of the antifungal drug griseofulvin

CSD Entry GRISFL32

 

Metal organic structures make up the remaining 7624 entries, from which it is difficult to pick just one highlight from the interesting chemistry on offer. The chosen structure is a neptunium complex featuring an unusual single terminal oxo ligand (CSD Entry VASFII). This structure was reported by Michał S. Dutkiewicz et al. in Nature Chemistry and marks an important step in the investigation of transuranic complexes as multiple bonds to a single element are rare for such complexes.

CSD Entry VASFII a neptunium complex with a single terminal oxo ligand

CSD Entry VASFII

 

On the subject of MOFs, new structures include this 3D europium framework (CSD Entry LEJVAB). This electron deficient MOF, reported by Teng Liu et al. in Dalton Transactions, exhibited reversible photochromism and was applied as a catalyst in oxidative carbon-carbon coupling.

CSD Entry LEJVAB a 3D metal-organic framework containing europium

CSD Entry LEJVAB

 

Also included in the update are a host of new structures published as a CSD Communication, the aim of which is to disseminate crystal data not intended to be published in a journal, benefitting depositor and the community alike. This update includes 1608 such structures with over a quarter of these being from Michael Bolte and various co-workers. An example of one of these structures is this tris(pyrazolyl)borate cobalt complex (CSD Entry BECBUK).

CSD entry BECBUK a tris(pyrazolyl)borate cobalt complex

CSD Entry BECBUK

 

Following the pre-print on a prolific papermill in crystallography (DOI: 10.21203/rs.3.rs-1537438/v1) we have suspended the addition of 277 structures linked to publications implicated in the pre-print that had yet to be included in the desktop data releases. Alongside these datasets we have also delayed the release of a number of other datasets related to those implicated in the pre-print while our investigations continue. In addition, we have removed all structures linked to publications mentioned in the papermill pre-print from our data subsets to minimise the impact of these structures. More information can be found here in our FAQ on retracted datasets.

 

Installing the update

The CSD software suites have a built-in auto-update mechanism that makes updating the data and software easy and will also notify you if an update is available. To use this auto-update mechanism you need to have already installed the 2021.3 version of our software. More information is available in this FAQ.

If you would prefer to download and install an update manually or you are unable to run the auto-update mechanism through your computer, then all of our updates are also made available via the 'Data & Software Updates' section of our Downloads page and you can install them manually.  If you are having problems installing the updates please see our FAQ for more details and other options.

 

Learn more about the Cambridge Structural Database (CSD) here.

Find out how the CSD is used in scientific research around the world, from drug discovery to functional materials design, in these case studies.