Information card for entry 4341640

Structure parameters

• Chemical name: Diaqua-<i>trans</i>-bis(pyrazole-3-carboxylate-κ^2^<i>N</i>,<i>O</i>) nickel(II)
• Formula: C8 H10 N4 Ni O6
• Calculated formula: C8 H10 N4 Ni O6
• SMILES: c12cc[nH][n]2[Ni]2(OC1=O)([OH2])([n]1c(cc[nH]1)C(=O)O2)[OH2]
• Title of publication: Functionalization of krebs-type polyoxometalates with n,o-chelating ligands: a systematic study.
• Authors of publication: Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Vitoria, Pablo; Pache, Aroa; Martín-Caballero, Jagoba; Gutiérrez-Zorrilla, Juan M
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 241 - 252
• a: 5.0879 ± 0.0003 Å
• b: 11.2855 ± 0.0006 Å
• c: 9.2686 ± 0.0006 Å
• α: 90°
• β: 97.216 ± 0.006°
• γ: 90°
• Cell volume: 527.98 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No