Information card for entry 1513001

Structure parameters

• Formula: C36 H40 Cl8 Ni4 O16
• Calculated formula: C36 H40 Cl8 Ni4 O16
• SMILES: c12c(cc(cc1C=[O][Ni]13(O2)([O]2(C)[Ni]45([O]=Cc6c(O4)c(cc(c6)Cl)Cl)([O]4(C)[Ni]62([O]=Cc2c(O6)c(cc(c2)Cl)Cl)([O]1(C)[Ni]14(Oc2c(cc(cc2C=[O]1)Cl)Cl)([O]35C)[OH]C)[OH]C)[OH]C)[OH]C)Cl)Cl
• Title of publication: A family of cubane cobalt and nickel clusters: Syntheses, structures and magnetic properties
• Authors of publication: Shu-Hua Zhang; Yi Dong Zhang; Hua Hong Zou; Jing Jing Guo; He Ping Li; You Song; Hong Liang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 119 - 125
• a: 9.6063 ± 0.0014 Å
• b: 44.885 ± 0.006 Å
• c: 11.7452 ± 0.0017 Å
• α: 90°
• β: 105.927 ± 0.002°
• γ: 90°
• Cell volume: 4869.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No