Information card for entry 2014431

Structure parameters

• Chemical name: Diaquabis(3,5-dimethylpyrazole-1-carboxamidine-κ^2^N,N')nickel(II) dinitrate
• Formula: C12 H24 N10 Ni O8
• Calculated formula: C12 H24 N10 Ni O8
• SMILES: [Ni]12([n]3n(C(=[NH]1)N)c(cc3C)C)([n]1n(C(=[NH]2)N)c(cc1C)C)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Transition metal complexes with pyrazole-based ligands. XIX. Diaquabis(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-κ^2^<i>N</i>,<i>N</i>')metal(II) dinitrate, with metal = Co and Ni
• Authors of publication: Jaćimović, Željko K.; Leovac, Vukadin, M.; Mészáros Szécsényi, Katalin; Howard, Judith A. K.; Radosavljević Evans, Ivana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m467 - m470
• a: 9.077 ± 0.003 Å
• b: 10.866 ± 0.004 Å
• c: 10.456 ± 0.003 Å
• α: 90°
• β: 107.251 ± 0.015°
• γ: 90°
• Cell volume: 984.9 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for all reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes