Information card for entry 2218827

Structure parameters

• Chemical name: Propane-1,2-diammonium bis(pyridine-2,6-dicarboxylato-κ^3^O,N,O')nickelate(II) tetrahydrate
• Formula: C17 H26 N4 Ni O12
• Calculated formula: C17 H26 N4 Ni O12
• SMILES: [Ni]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[NH3+]CC([NH3+])C.O.O.O.O
• Title of publication: Propane-1,2-diammonium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')nickelate(II) tetrahydrate
• Authors of publication: Aghabozorg, Hossein; Heidari, Mohammad; Bagheri, Sara; Attar Gharamaleki, Jafar; Ghadermazi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m874 - m875
• a: 20.7598 ± 0.0006 Å
• b: 8.2582 ± 0.0002 Å
• c: 12.7242 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.42 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes