Information card for entry 2022390

Structure parameters

• Chemical name: Aquachloridobis[3,5-dimethyl-1-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]nickel(II) chloride monohydrate
• Formula: C20 H26 Cl2 N6 Ni O2
• Calculated formula: C20 H26 Cl2 N6 Ni O2
• Title of publication: Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing
• Authors of publication: Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• a: 12.2306 ± 0.0011 Å
• b: 13.2638 ± 0.001 Å
• c: 14.056 ± 0.0014 Å
• α: 90°
• β: 100.981 ± 0.008°
• γ: 90°
• Cell volume: 2238.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes