CFA-1: The first chiral metal-organic framework containing Kuratowski-type secondary building units

[EN] The novel homochiral metal-organic framework CFA-1 (Coordination Framework Augsburg-1), [Zn-5(OAc) 4(bibta)(3)], containing the achiral linker {H-2-bibta = 1H, 1' H-5,5'-bibenzo[d][1,2,3] triazole}, has been synthesised. The reaction of H-2-bibta and Zn(OAc)(2)center dot 2H(2)O in N-methylformamide (NMF) (90 degrees C, 3 d) yields CFA-1 as trigonal prismatic single crystals. CFA-1 serves as a convenient precursor for the synthesis of isostructural frameworks with redox-active metal centres, which is demonstrated by the postsynthetic exchange of Zn2+ by Co2+ ions. The framework is robust to solvent removal and has been structurally characterized by synchrotron single-crystal X-ray diffraction and solid state NMR measurements (C-13 MAS-and H-1 MAS-NMR at 10 kHz). Results from MAS-NMR and IR spectroscopy studies are corroborated by cluster and periodic DFT calculations performed on CFA-1 cluster fragments.Financial support by the DFG (Priority Program SPP 1362 "Porous Metal-organic Frameworks") is gratefully acknowledged. G. Sastre thanks the Spanish government for the provision of the programme "Severo Ochoa" (project SEV 2012 0267), and SGAI-CSIC for computing time. The authors are grateful to Dr U. Mueller for support during single crystals measurements and the Helmholtz Centre, Berlin for financing the travel costs to BESSY II. The authors are grateful to J. Jelic (Dept. of Chemistry, TU Munich) for performing DFT calculations on CFA-1 structure models employing periodic boundary conditions.Schmieder, P.; Denysenko, D.; Grzywa, M.; Baumgaertner, B.; Senkovska, I.; Kaskel, S.; Sastre Navarro, GI.... (2013). CFA-1: The first chiral metal-organic framework containing Kuratowski-type secondary building units. 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