Information card for entry 2221460

Structure parameters

• Chemical name: Poly[octa-μ-aqua-tetraaquabis(μ~4~-5-sulfonatobenzene-1,3- dicarboxylato)nickel(II)tetrasodium]
• Formula: C16 H30 Na4 Ni O26 S2
• Calculated formula: C16 H30 Na4 Ni O26 S2
• SMILES: S(=O)(=O)(c1cc(C(O[Ni]([OH2])([OH2])(OC(=O)c2cc(S(=O)(=O)[O-])cc(c2)C(=O)[O-])([OH2])[OH2])=O)cc(c1)C(=O)[O-])[O-].[Na+].[Na+].O.O.O.O.[Na+].[Na+].O.O.O.O
• Title of publication: Poly[octa-μ-aqua-tetraaquabis(μ~4~-5-sulfonatobenzene-1,3-dicarboxylato)nickel(II)tetrasodium]
• Authors of publication: Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m429 - m430
• a: 7.877 ± 0.0009 Å
• b: 17.229 ± 0.002 Å
• c: 11.7474 ± 0.0013 Å
• α: 90°
• β: 93.292 ± 0.004°
• γ: 90°
• Cell volume: 1591.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0275
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes