Information card for entry 2230546

Structure parameters

• Chemical name: Aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6- dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc monohydrate
• Formula: C17 H16 N4 O6 Zn
• Calculated formula: C17 H16 N4 O6 Zn
• SMILES: c1cccc2Nc3cccc[n]3[Zn]34([n]12)([n]1c(C(=O)O4)cccc1C(=O)O3)[OH2].O
• Title of publication: Aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc monohydrate
• Authors of publication: Durkaya, Figen; Dege, Necmi; Demirtaş, Güneş; Uçar, Ibrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m687
• a: 6.8349 ± 0.0005 Å
• b: 11.1246 ± 0.0008 Å
• c: 12.191 ± 0.0009 Å
• α: 96.109 ± 0.006°
• β: 96.404 ± 0.006°
• γ: 107.381 ± 0.006°
• Cell volume: 869.51 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0322
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes