2017 CSD Data and Software Updates

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Written by

Suzanna Ward

Posted on

May 15, 2017

Here we detail the CSD data and software updates released in 2017.

The Cambridge Structural Database Data Update - May 2017

We are pleased to announce the release of the May 2017 update of the Cambridge Structural Database (CSD). With 15,409 new entries, this update brings the total size of the CSD to over 892,000 entries.

This update includes a new structure of the anti-diabetic drug, tolazamide (refcode: CABCUD23, DOI: 10.5517/ccdc.csd.cc1m3nr4). The structure of polymorph II was determined at high pressure without conversion to polymorph I.

Polymorph II of Tolazamide at 5.45GPa, CSD Refcode CABCUD23

Polymorph II of Tolazamide at 5.45GPa, (refcode: CABCUD23, DOI: 10.5517/ccdc.csd.cc1m3nr4)

 

We have once again updated our subset of Metal-Organic Framework (MOF) structures. The subset now contains an extra 1,830 entries taking the total to over 81,000, including the diamondoid MOF SHF-61 (refcode: LAPPIE DOI: 10.5517/ccdc.csd.cc1n56bc).  This indium MOF shows rare continuous-breathing behaviour through flexible pore opening and closing.

 

Flexible
            MOF SHF-61, CSD Refcode LAPPIE

Flexible MOF SHF-61, (refcode: LAPPIE, DOI: 10.5517/ccdc.csd.cc1n56bc)

 


The Cambridge Structural Database Data Update - February 2017

We are delighted to announce the release of the February 2017 update of the Cambridge Structural Database (CSD). With 18,092 new entries, this update brings the total size of the CSD to over 876,000 entries.

The data update includes 2,284 entries that have been published directly through the CSD as a CSD Communication. This takes the number of CSD Communications published in 2016 alone to over 4,400, which is a new record and demonstrates how keen the community are working to share more of their data. This includes Iomeprol, a contrast medium for medical imaging, that has been added to the CSD in three polymorphic forms (CSD refcode: EYUPUL, DOI: 10.5517/ccdc.csd.cczz1kj, CSD refcode: EYUPUL01 DOI: 10.5517/ccdc.csd.cczz1jh and CSD refcode: EYUPUL02, DOI: 10.5517/ccdc.csd.cczz1hg).

Contrast medium Iomeprol CSD Refcode EYUPUL

Contrast medium Iomeprol (CSD refcode: EYUPUL, DOI: 10.5517/ccdc.csd.cczz1kj)

 

As a part of this data update we have also updated our subsets of Metal-Organic Framework (MOF) structures with thousands of additional entries, reaching a total of 79,526 entries for the main MOF subset. An example of a new addition to the subset is the first CSD structure of a Zr(IV)-based MOF with polybenzene (pbz) topology, (CSD refcode: IXETEMDOI: 10.5517/ccdc.csd.cc1m8m8s).

he
            zirconium metal-organic framework, with pbz topology. CSD refcode: IXETEM

The zirconium metal-organic framework, with pbz topology (CSD refcode: IXETEM, DOI: 10.5517/ccdc.csd.cc1m8m8s)

 


Installing the updates

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. More information is available via our Support section

If you would prefer to download and install an update manually, then all of our updates are also made available via the 'Data & Software Updates' section of our Downloads page.  

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