Information card for entry 2203211

Structure parameters

• Chemical name: μ-Benzene-1,2,4,5-tetracarboxylato-bis[triaqua(2,2'-bipyridine)nickel(II)] dihydrate
• Formula: C30 H34 N4 Ni2 O16
• Calculated formula: C30 H34 N4 Ni2 O16
• SMILES: c1[n]2c(c3cccc[n]3[Ni]2(OC(=O)c2c(C(=O)[O-])cc(C(=O)O[Ni]3([n]4c(c5cccc[n]35)cccc4)([OH2])([OH2])[OH2])c(C(=O)[O-])c2)([OH2])([OH2])[OH2])ccc1.O.O
• Title of publication: μ-Benzene-1,2,4,5-tetracarboxylato-bis[triaqua(2,2'-bipyridine)nickel(II)] dihydrate
• Authors of publication: Xin-Hua Li; Hong-Ping Xiao; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: m242 - m243
• a: 7.5839 ± 0.0004 Å
• b: 9.7257 ± 0.0006 Å
• c: 11.9698 ± 0.0007 Å
• α: 76.927 ± 0.001°
• β: 87.388 ± 0.001°
• γ: 79.807 ± 0.001°
• Cell volume: 846.41 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes