Information card for entry 1519667

Structure parameters

• Formula: C56 H74 Co3 N8 O32 S2
• Calculated formula: C56 H66 Co3 N8 O28 S2
• SMILES: [Co](OC(=O)c1cc(S(=O)(=O)[O-])c(C(=O)[O-])cc1)([OH2])([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)[n]1ccc(cc1)c1cc[n]([Co]([OH2])([OH2])([OH2])([OH2])[n]2ccc(c3cc[n]([Co](OC(=O)c4cc(S(=O)(=O)[O-])c(C(=O)[O-])cc4)([OH2])([OH2])([OH2])[n]4ccc(cc4)c4ccncc4)cc3)cc2)cc1.O.O.O.O
• Title of publication: Discrete and polymeric complexes formed from cobalt(ii), 4,4′-bipyridine and 2-sulfoterephthalate: synthetic, crystallographic and magnetic studies
• Authors of publication: Datta, Amitabha; Massera, Chiara; Clegg, Jack K.; Aromí, Guillem; Aguilà, David; Huang, Jui-Hsien; Chuang, Sheng-Jie
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 4502
• a: 7.6877 ± 0.0003 Å
• b: 24.3258 ± 0.0009 Å
• c: 18.1655 ± 0.0008 Å
• α: 90°
• β: 94.185 ± 0.001°
• γ: 90°
• Cell volume: 3388.1 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No