Information card for entry 2226866

Structure parameters

• Chemical name: Hexaaquanickel(II) tetraaquabis(μ-pyridine-2,6- dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II) octahydrate
• Formula: C28 H48 N4 Ni4 O34
• Calculated formula: C28 H48 N4 Ni4 O34
• SMILES: c12cccc3C(=O)O[Ni]45([n]23)([n]2c(cccc2C(=O)O5)C(O4)=[O][Ni]([OH2])([OH2])([O]=C2c3cccc4[n]3[Ni]35([n]6c(cccc6C(=O)O5)C(=O)O3)(O2)OC4=O)([OH2])[OH2])OC1=O.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
• Title of publication: Hexaaquanickel(II) tetraaquabis(μ-pyridine-2,6-dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II) octahydrate
• Authors of publication: Safaei-Ghomi, Javad; Motieiyan, Elham; Manteghi, Faranak; Ghadermazi, Mohammad; Aghabozorg, Hossein
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m1016 - m1017
• a: 20.4561 ± 0.0005 Å
• b: 12.7587 ± 0.0003 Å
• c: 8.8582 ± 0.0002 Å
• α: 90°
• β: 96.942 ± 0.001°
• γ: 90°
• Cell volume: 2294.98 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes