Information card for entry 2015717

Structure parameters

• Chemical name: decaaqua-1κ^3^O,2κ^4^O,3κ^3^O-bis(benzene-1,3,5-tricarboxylato)- 1κO,3κO-di-μ-4,4'-bipyridine-1:2κ^2^N:N';2:3κ^2^N:N'-di-4,4'-bipyridine- 1κN,3κN-tricobalt(II) 4,4'-bipyridine solvate octahydrate
• Formula: C68 H82 Co3 N10 O30
• Calculated formula: C68 H82 Co3 N10 O30
• SMILES: c1c[n](ccc1c1cc[n]([Co]([OH2])([n]2ccc(c3cc[n](cc3)[Co]([n]3ccc(c4ccncc4)cc3)([OH2])([OH2])([OH2])OC(=O)c3cc(cc(c3)C(=O)[O-])C(=O)[O-])cc2)([OH2])([OH2])[OH2])cc1)[Co]([n]1ccc(c2ccncc2)cc1)([OH2])([OH2])([OH2])OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].n1ccc(c2ccncc2)cc1.O.O.O.O.O.O.O.O
• Title of publication: A new trinuclear cobalt(II) complex: decaaqua-1κ^3^<i>O</i>,2κ^4^<i>O</i>,3κ^3^<i>O</i>-bis(benzene-1,3,5-tricarboxylato)-1κ<i>O</i>,3κ<i>O</i>-di-μ-4,4'-bipyridine-1:2κ^2^<i>N</i>:<i>N</i>';2:3κ^2^<i>N</i>:<i>N</i>'-di-4,4'-bipyridine-1κ<i>N</i>,3κ<i>N</i>-tricobalt(II) 4,4'-bipyridine solvate octahydrate
• Authors of publication: Hong-Zhen Xie; Zhi-Feng Li; Yue-Qing Zheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m30 - m32
• a: 13.193 ± 0.003 Å
• b: 13.982 ± 0.003 Å
• c: 20.193 ± 0.004 Å
• α: 90°
• β: 91.36 ± 0.03°
• γ: 90°
• Cell volume: 3723.8 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1468
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes