Geometric Properties
Linked CSD refcodes and geometrical and physical properties for the structures in the subset (XLSX)
Scripts to remove solvent molecules
Python script for use within CCDC’s Mercury visualiser for creating a CIF file from a single CSD entry after removal of selected monodentate and all unbound solvent molecules (TXT)
Python script for use via a Command Prompt for creating multiple CIF files from a CSD refcode list after removal of selected monodentate and all unbound solvent molecules (TXT)
Instructions to download the CSD MOF Subset
The MOF structures can be viewed/exported one of the subsets in CCDC's ConQuest by clicking on View Databases > Lists in CSD version 5.38 > Non-disordered MOF subset and then go to File > Export Entries as… choosing CIF export.
Once the CSD software suite is installed, one can access the list of identifiers as a GCD file within the installation location:
e.g. C:\Program Files (x86)\CCDC\CSD_2017\CSD V5.38\subsets\MOF_subset.gcd
Cambridge Structural Database (CSD) MOF subset
CSD V5.39 contains 88,000 materials (ca. 8,000 porous structures)