Information card for entry 2236574

Structure parameters

• Chemical name: Poly[[hexaaqua(μ~3~-2,2'-bipyridine-4,4',6,6'-tetracarboxylato- κ^6^<i>O</i>^4^:<i>N</i>,<i>O</i>^6^,<i>O</i>^6'^,<i>N</i>':<i>O</i>^4'^) dinickel(II)] dihydrate]
• Formula: C14 H20 N2 Ni2 O16
• Calculated formula: C14 H20 N2 Ni2 O16
• SMILES: [Ni]123(OC(=O)c4[n]1c(cc(C(=O)O[Ni]([OH2])([OH2])(OC(=O)c1cc5[n]6[Ni]7(OC5=O)([OH2])(OC(=O)c5[n]7c(c6c1)cc(C(=O)O[Ni]([OH2])([OH2])([OH2])[OH2])c5)[OH2])([OH2])[OH2])c4)c1[n]3c(cc(C(=O)[O-])c1)C(=O)O2)([OH2])[OH2].O.O.O.O
• Title of publication: Poly[[hexaaqua(μ~3~-2,2'-bipyridine-4,4',6,6'-tetracarboxylato-κ^6^<i>O</i>^4^:<i>N</i>,<i>O</i>^6^,<i>O</i>^6'^,<i>N</i>':<i>O</i>^4'^)dinickel(II)] dihydrate]
• Authors of publication: Li, Jie; Lei, Ke-Wei; Xia, Dong-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1421
• a: 7.3588 ± 0.0008 Å
• b: 11.8463 ± 0.0013 Å
• c: 11.9942 ± 0.0013 Å
• α: 90°
• β: 99.184 ± 0.001°
• γ: 90°
• Cell volume: 1032.19 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes