Information card for entry 1519668

Structure parameters

• Formula: C36 H26 Co N4 O14 S2
• Calculated formula: C36 H22 Co N4 O14 S2
• SMILES: [Co]12(OC(=O)c3c(S(=O)(=O)O1)cc(cc3)C(=O)[O-])(OC(=O)c1c(S(=O)(=O)O2)cc(cc1)C(=O)[O-])([n]1ccc(cc1)c1ccncc1)[n]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: 9.4916 ± 0.0005 Å
• b: 9.5694 ± 0.0005 Å
• c: 10.5062 ± 0.0005 Å
• α: 105.776 ± 0.001°
• β: 109.863 ± 0.001°
• γ: 94.71 ± 0.001°
• Cell volume: 847.49 ± 0.08 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No