Information card for entry 2022954

Structure parameters

• Chemical name: Bis(tetrabutylazanium) hexa-μ~4~-hydroxido-dodeca-μ~2~-(4-methylpyrazolato)-<i>hexahedro</i>-octanickel 1,2-dichloroethane 7.196-solvate
• Formula: C94.39 H164.78 Cl14.39 N26 Ni8 O6
• Calculated formula: C94.392 H164.784 Cl14.392 N26 Ni8 O6
• Title of publication: An octanuclear nickel(II) pyrazolate cluster with a cubic Ni8 core and its methyl- and n-octyl-functionalized derivatives
• Authors of publication: Al Isawi, Wisam A.; Zeller, Matthias; Mezei, Gellert
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1199 - 1206
• a: 30.39 ± 0.0018 Å
• b: 14.5762 ± 0.0009 Å
• c: 14.5141 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6429.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 53
• Hermann-Mauguin space group symbol: P m n a
• Hall space group symbol: -P 2ac 2
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes