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Volumn 43, Issue 1, 2010, Pages 58-67

Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks

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[No Author keywords available]

Indexed keywords


EID: 75449104346     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar900116g     Document Type: Article
Times cited : (2282)

References (46)
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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 the TOPOS 4.0 package [Blatov, V. A.; Carlucd, 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. CrystEngComm20M, 6, 377-395].
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    • 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 centioids with the ADS routine tor 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 the ADS routine with the default parameters, selecting the "classification'' option tor only valence bonds. In some cases, the topology was obtained using Systre 7.7.5
    • 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 centioids with the ADS routine tor 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 the ADS routine with the default parameters, selecting the "classification'' option tor only valence bonds. In some cases, the topology was obtained using Systre 7.7.5[Delgado-Friedrichs, 0.; O'Keeffe, M. Identification of, and Symmetry Computation for Crystal Nets. Acta Crystallogr. 2003, A59, 351 -360].
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    • O'Keeffe, M.1    Peskov, M.A.2    Ramsen, S.J.3    Yaghi, O.M.4


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