Information card for entry 2222427

Structure parameters

• Chemical name: Hydroxonium creatininium bis(pyridine-2,6-dicarboxylato)nickelate(II) trihydrate
• Formula: C18 H23 N5 Ni O13
• Calculated formula: C18 H23 N5 Ni O13
• SMILES: [Ni]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O=C1[NH+]=C(N(C1)C)N.O.[OH3+].O.O
• Title of publication: Hydroxonium creatininium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickelate(II) trihydrate
• Authors of publication: Attar Gharamaleki, Jafar; Aghabozorg, Hossein; Derikvand, Zohreh; Yousefi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m824 - m825
• a: 8.1466 ± 0.0009 Å
• b: 10.742 ± 0.0012 Å
• c: 13.5061 ± 0.0015 Å
• α: 74.89 ± 0.002°
• β: 89.944 ± 0.002°
• γ: 87.564 ± 0.003°
• Cell volume: 1140 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes