Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks

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Method of analysis: The Cambridge Structural Database was searched with the criterion of obtaining all the structures that contain the metal−bi-imidazole; the metal is surrounded by at least four nitrogens, two of which are part of the imidazole ring. Each imidazole is bound to two metals through the nitrogen atoms with no discrimination according to the nature of the bonds. Recently published compounds were obtained from the CCDC deposition number. This search gave a total of 172 structures, which were analyzed with theTOPOS4.0 package [Blatov, V. A.; Carlucci, L.; Ciani, G.; Proserpio, D. M.Interpenetrating Metal-Organic and Inorganic 3D Net Works: A Computer-Aided Systematic Investigation. Part I Analysis of the Cambridge Structural Database.CrystEngComm 2004, 6, 377−395]. For each entry, all doubled atoms were eliminated, and the adjacency matrix was calculated using the AutoCN routine with the default parameters and excluding hydrogen bonds, van der Waals, and special contacts. The obtained database was filtered to eliminate all the zero- one- and two-dimensional structures; 105 structures were found to be three-dimensional. The adjacency matrix was then simplified by calculating the centroids with theADSroutine for all non-metal atoms, and then all 0- 1- and 2-connected atoms were eliminated, obtaining a database that includes only the reduced graphs of the nets. The topology of the reduced structures was obtained using theADSroutine with the default parameters, selecting the “classification” option for only valence bonds. In some cases, the topology was obtained usingSystre 1.1.5[Delgado-Friedrichs, O.; O’Keeffe, M.Identification of, and Symmetry Computation for Crystal Nets.Acta Crystallogr. 2003, A59, 351−360].

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