Information card for entry 1519669

Structure parameters

• Formula: C56 H56 Co2 N8 O22 S2
• Calculated formula: C56 H56 Co2 N8 O22 S2
• SMILES: [Co]12([O]=C(O1)c1c(S(=O)(=O)[O-])cc(cc1)C(=O)[O-])([O]=C(O2)c1c(S(=O)(=O)[O-])cc(cc1)C(=O)[O-])([OH2])[OH2].[Co]([OH2])([OH2])([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)[n]1ccc(cc1)c1ccncc1.O.O.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1
• 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: 10.118 ± 0.005 Å
• b: 13.926 ± 0.005 Å
• c: 19.699 ± 0.005 Å
• α: 90°
• β: 90.537 ± 0.005°
• γ: 90°
• Cell volume: 2775.5 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No