Information card for entry 2220597

Structure parameters

• Chemical name: Aqua(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)nickel(II) pyridine-2,6-dicarboxylic acid solvate tetrahydrate
• Formula: C26 H26 N4 Ni O13
• Calculated formula: C26 H26 N4 Ni O13
• SMILES: [Ni]123(OC(=O)c4[n]2c(ccc4)C(=O)O1)([n]1cccc2ccc4ccc[n]3c4c12)[OH2].OC(=O)c1nc(ccc1)C(=O)O.O.O.O.O
• Title of publication: Aqua(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)nickel(II) pyridine-2,6-dicarboxylic acid solvate tetrahydrate
• Authors of publication: Safaei-Ghomi, Javad; Aghabozorg, Hossein; Motyeian, Elham; Ghadermazi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m2 - m3
• a: 9.9454 ± 0.0007 Å
• b: 11.3524 ± 0.0007 Å
• c: 12.7687 ± 0.001 Å
• α: 76.527 ± 0.002°
• β: 81.252 ± 0.002°
• γ: 76.131 ± 0.002°
• Cell volume: 1354 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes