We report the generation and characterization of the most complete collection of metal-organic frameworks (MOFs) maintained and updated, for the first time, by the Cambridge Crystallographic Data Centre (CCDC). To set up this subset, we asked the question "what is a MOF?" and implemented a number of "look-for-MOF" criteria embedded within a bespoke Cambridge Structural Database (CSD) Python API workflow to identify and extract information of 69,666 MOF materials. The CSD MOF subset is updated regularly with subsequent MOF additions to the CSD, bringing a unique record for all researchers working in the area of porous materials around the world, whether to perform high-throughput computational screening for materials discovery or to have a global view over the existing structures in a single resource. Using this resource, we then developed and used an array of computational tools to remove residual solvent molecules from the framework pores of all the MOFs identified and went on to analyze geometrical and physical properties of non-disordered structures.
Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.
This communication
briefly reviews why network topology is an important
tool (for understanding, comparing, communicating, designing, and
solving crystal structures from powder diffraction data) and then
discusses the terms of an IUPAC project dealing with various aspects
of network topology. One is the ambiguity in node assignment, and
this question is addressed in more detail. First, we define the most
important approaches: the “all node” deconstruction
considering all branch points of the linkers, the “single node”
deconstruction considering only components mixed, and the ToposPro
“standard representation” also considering linkers as
one node but, if present, takes each metal atom as a separate node.
These methods are applied to a number of metal–organic framework
structures (MOFs, although this is just one example of materials this
method is applicable on), and it is concluded that the “all
node” method potentially yields more information on the structure
in question but cannot be recommended as the only way of reporting
the network topology. In addition, several terms needing definitions
are discussed.
A tutorial review for mining the ever growing number of metal–organic frameworks data in the Cambridge Structural Database, for MOF scientists of all backgrounds.
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