Information card for entry 2016226

Structure parameters

• Chemical name: μ-p-phenylenediamine-N,N,N',N'-tetraacetato- bis[aqua(1,10-phenanthroline)nickel(II)]
• Formula: C38 H56 N6 Ni2 O22
• Calculated formula: C38 H56 N6 Ni2 O22
• SMILES: c12c3c4ccc2ccc[n]1[Ni]12([n]3ccc4)([N](c3ccc([N]45CC(=O)O[Ni]65([n]5cccc7c5c5c(cc7)ccc[n]65)([OH2])OC(=O)C4)cc3)(CC(=O)O1)CC(=O)O2)[OH2].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Formation of a one-dimensional water chain containing two linking patterns of planar water tetramers
• Authors of publication: Zhang, Xiang-Dong; Ge, Chun-Hua; Yu, Fang; Liu, Qi-Tao; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m519 - m521
• a: 10.2082 ± 0.0007 Å
• b: 10.3481 ± 0.0007 Å
• c: 12.4101 ± 0.0008 Å
• α: 91.336 ± 0.001°
• β: 108.426 ± 0.001°
• γ: 107.536 ± 0.001°
• Cell volume: 1175.71 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0833
• 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