CSD MOF subset

Cambridge Structural Database (CSD) MOF subset

Cambridge Structural Database (CSD) Metal-Organic Framework Subset

CSD V5.39 contains 88,000 materials (ca. 8,000 porous structures)

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

Reference:

P. Z. Moghadam, A. Li, S. B. Wiggin, A. Tao, P. A. Wood, S. C. Ward, D. Fairen-Jimenez “The Development of a CSD Subset: A Collection of Metal-Organic Frameworks for Past, Present and Future”, Chemistry of Materials, 29, 2618-2625, 2017. (CSD MOF subset)

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)

Click here for Aurelia's guide on how to use the Python scripts.

List of structures with occupancy issues and missing hydrogens:

MOF_occupancy issues_missing hydrogens.xlsx