Information card for entry 2221916

Structure parameters

• Chemical name: Bis[μ-2-(2-carboxylatophenyl)acetato]- κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^; κ^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^-bis[aqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II)]
• Formula: C42 H32 N4 Ni2 O10
• Calculated formula: C42 H32 N4 Ni2 O10
• SMILES: [n]12cccc3c1c1[n]([Ni]452([OH2])[O]=C(Cc2c(C(=O)O[Ni]67([O]=C(Cc8c(C(=O)O4)cccc8)O6)([n]4cccc8ccc9ccc[n]7c9c48)[OH2])cccc2)O5)cccc1cc3
• Title of publication: Bis[μ-2-(2-carboxylatophenyl)acetato]-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^;κ^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]
• Authors of publication: Li, Feng; Zeng, Huifang; Yan, Zhaowei; Li, Taohai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m681
• a: 8.819 ± 0.003 Å
• b: 19.432 ± 0.006 Å
• c: 12.898 ± 0.003 Å
• α: 90°
• β: 122.9 ± 0.017°
• γ: 90°
• Cell volume: 1855.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes