Information card for entry 1519665

Structure parameters

• Formula: C66 H66 Co3 N10 O24 S2
• Calculated formula: C66 H66 Co3 N10 O24 S2
• SMILES: [Co]1([n]2ccc(cc2)c2cc[n]([Co]([OH2])([OH2])([n]3ccc(c4cc[n]([Co]5([OH2])([n]6ccc(cc6)c6ccncc6)(OC(=O)c6c(S(=O)(=O)O5)cc(cc6)C(=O)[O-])[n]5ccc(c6cc[n]([Co]7([OH2])([n]8ccc(cc8)c8cc[n]([Co]([OH2])([OH2])([OH2])([OH2])[n]9ccc(c%10cc[n]([Co]%11([OH2])([n]%12ccc(cc%12)c%12ccncc%12)OC(=O)c%12c(S(=O)(=O)O%11)cc(cc%12)C(=O)[O-])cc%10)cc9)cc8)([n]8ccc(cc8)c8ccncc8)OC(=O)c8c(S(=O)(=O)O7)cc(cc8)C(=O)[O-])cc6)cc5)cc4)cc3)([OH2])[OH2])cc2)([n]2ccc(cc2)c2ccncc2)([n]2ccc(cc2)c2ccncc2)(OC(=O)c2c(S(=O)(=O)O1)cc(cc2)C(=O)[O-])[OH2].O.O.O.O.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: 8.066 ± 0.002 Å
• b: 11.397 ± 0.002 Å
• c: 19.555 ± 0.004 Å
• α: 74.776 ± 0.009°
• β: 80.442 ± 0.009°
• γ: 85.17 ± 0.009°
• Cell volume: 1708.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No