Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future

Abstract

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.

Magnetic functionalities in MOFs: from the framework to the pore

“…An example of this kind is provided by ammonium metal formate frameworks. These compounds have shown the coexistence of magnetic and electric orderings in a family of multiferroic threedimensional frameworks of formula [(CH 3 ) 2 17 and Gao. 18 Specifically, these compounds display paraelectric to ferroelectric phase transitions between 160 and 254 K, which are combined with spin-canted antiferromagnetic ordering (in the range 8 to 36 K), as shown in Fig.…”

“…1 Recent advances in this area in the past decade have resulted in an explosive growth in their preparation, characterization, and study, with over 5000 publications on this topic in 2016 and more than 80 000 MOFs reported. 2 The common property of all these open crystalline frameworks, constructed from the assembly of inorganic sub-units (metal centres, clusters, chains. .…”

“…An extensive family of three-dimensional (3D) bimetallic frameworks based on this linker, referred to as Prussian blue analogues, 27 2 , indicating structural features similar to that of silica, although no studies on gas sorption were performed at that moment (Fig. 7).…”

Perplexing Coordination Behaviour of Potentially Bridging Bipyridyl-Type Ligands in the Coordination Chemistry of Zinc and Cadmium 1,1-Dithiolate Compounds

“…However, this dominance is increasingly challenged by the development of coordination polymers of various dimensions up to and including three-dimensions, that is, metal-organic framework structures. This interest is reflected in the now over 70,000 X-ray crystal structures of coordination polymers [1] included in the Cambridge Structural Database [2]. A myriad of potential applications prompt investigations into coordination polymers.…”

Two Consecutive Magneto-Structural Gas-Solid Transformations with Single-Crystal Retention in Non-Porous Molecular Materials

“…The rapid development of metal-organic frameworks (MOFs) [1] since their emergence some 30 years ago, [2,3] with over 70.000 structures already reported, [4] have resulted in a vastly studied type of crystalline materials with applications in many diverse fields. Some MOFs show interesting dynamic behavior that can be triggered with external stimuli.…”