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.

We have used a family of Zr-based metal–organic frameworks (MOFs) with different functionalized (bromo, nitro and amino) and extended linkers for drug delivery.

Interpenetration in metal-organic frameworks (MOFs), where multiple nets of metal ions or clusters linked by organic ligands are nested within each other's pore spaces, affects important physical properties such as stability and gas uptake, and can be controlled through ligand sterics and modifying synthetic conditions. Herein, we extend the use of coordination modulation -deliberate addition of competing monotopic ligands to syntheses -to prepare Sc MOFs containing related biphenyl-4,4 0 -dicarboxylate (bpdc) and 2,2 0 -bipyridine-5,5 0 -dicarboxylate (bpydc) linkers. The Sc-bpdc MOF adopts a two-fold interpenetrated structure, however, the Sc-bpydc MOF is non-interpenetrated, despite only minor electronic modifications to the ligand. A comprehensive experimental and theoretical examination reveals that ligand twisting (energetically favourable for bpdc but not bpydc) and associated p-stacking interactions are a prerequisite for interpenetration. The more rigid Sc-bpdc is susceptible to modulation, resulting in differences in morphology, thermal stability and the synthesis of a highly defective, acetate-capped mesoporous material, while the large pore volume of Sc-bpydc allows postsynthetic metallation with CuCl 2 in a single-crystal to single-crystal manner. Controlling interpenetration through linker conformation could result in design of new materials with desirable properties such as bifunctional solidstate catalysts.

In this work, we show a solvent-free "explosive" synthesis (SFES) method for the ultrafast and low-cost synthesis of metal-formate frameworks (MFFs). A combination of experiments and in-depth molecular modelling analysis - using grand canonical Monte Carlo (GCMC) simulations - of the adsorption performance of the synthesized nickel-formate framework (Ni-FA) revealed extremely high quality products with permanent porosity, prominent CH/N selectivity (ca. 6.0), and good CH adsorption capacity (ca. 0.80 mmol g or 33.97 cm cm) at 1 bar and 298 K. This performance is superior to those of many other state-of-the-art porous materials.

The separation of CO/N2 mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and...