Information card for entry 1512999

Structure parameters

• Formula: C36 H40 Cl8 Co4 O16
• Calculated formula: C36 H40 Cl8 Co4 O16
• SMILES: c12c(cc(cc1C=[O][Co]13(O2)([O]2(C)[Co]45(Oc6c(cc(cc6CO4)Cl)Cl)([O]4(C)[Co]6([O]=Cc7c(O6)c(cc(c7)Cl)Cl)([O]1(C)[Co]124([O]=Cc2c(O1)c(cc(c2)Cl)Cl)[OH]C)([O]35C)[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: 16.915 ± 0.002 Å
• b: 18.429 ± 0.002 Å
• c: 15.172 ± 0.002 Å
• α: 90°
• β: 92.376 ± 0.002°
• γ: 90°
• Cell volume: 4725.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0679
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No