Information card for entry 2221604

Structure parameters

• Chemical name: Poly[di-μ~2~-acetato-diaquabis(2,2'-bipyridine)bis(μ~3~-5-\ nitroisophthalato)tricobalt(II)]
• Formula: C40 H32 Co3 N6 O18
• Calculated formula: C40 H32 Co3 N6 O18
• SMILES: [Co]123([O]=C(O[Co]45([O]=C([O]35)C)([OH2])[n]3ccccc3c3[n]4cccc3)c3cc(cc(N(=O)=O)c3)C(=O)O[Co]34([O]=C(O[Co]56([O]=C([O]36)C)([OH2])[n]3ccccc3c3[n]5cccc3)c3cc(cc(N(=O)=O)c3)C(=O)[O-])[O]=C(O[Co]35([O]=C([O]43)C)([OH2])[n]3ccccc3c3[n]5cccc3)c3cc(cc(N(=O)=O)c3)C(=O)O2)[O]=C(O[Co]23([O]=C([O]12)C)([OH2])[n]1ccccc1c1[n]3cccc1)c1cc(cc(N(=O)=O)c1)C(=O)[O-]
• Title of publication: Poly[di-μ~2~-acetato-diaquabis(2,2'-bipyridine)bis(μ~3~-5-nitroisophthalato)tricobalt(II)]
• Authors of publication: Wang, Hai-Dong; Li, Min-Min; He, Hong-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m510
• a: 10.0084 ± 0.0001 Å
• b: 10.0781 ± 0.0001 Å
• c: 11.3941 ± 0.0001 Å
• α: 81.196 ± 0.001°
• β: 67.685 ± 0.001°
• γ: 69.472 ± 0.001°
• Cell volume: 995.429 ± 0.019 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes