Information card for entry 4310149

Structure parameters

• Formula: C70 H94 Br4 Co2 N14 O12 S8
• Calculated formula: C70 H94 Br4 Co2 N14 O12 S8
• SMILES: c1cc2cc[n]1[Co]13([n]4ccc(SCC(=O)CSc5cc[n](cc5)[Co]([n]5ccc(cc5)SCC(=O)CS2)([n]2ccc(cc2)SCC(=O)CSc2cc[n]1cc2)([n]1ccc(SCC(=O)CSc2cc[n]3cc2)cc1)Br)cc4)(Br)Br.N(C)(C)C=O.N(C)(C)C=O.O=CN(C)C.O.[Br-].N(C)(C)C=O.N(C)(C)C=O.N(C)(C)C=O.O
• Title of publication: Dynamic Formation of Coordination Polymers versus Tetragonal Prisms and Unexpected Magnetic Superexchange Coupling Mediated by Encapsulated Anions in the Cobalt(II) 1,3-Bis(pyrid-4-ylthio)propan-2-one Series
• Authors of publication: Benlai Wu; Daqiang Yuan; Benyong Lou; Lei Han; Caiping Liu; Chunxi Zhang; Maochun Hong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9175 - 9184
• a: 13.7222 ± 0.0008 Å
• b: 15.4895 ± 0.0008 Å
• c: 21.8774 ± 0.0014 Å
• α: 90°
• β: 113.074 ± 0.001°
• γ: 90°
• Cell volume: 4278 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No