Information card for entry 7016943

Structure parameters

• Formula: C58 H82 Cl4 Cu7 N10 O40
• Calculated formula: C58 H82 Cl4 Cu7 N10 O40
• Title of publication: Unprecedented heptacopper(ii) cluster with body-centred anti-prismatic topology. Structure, magnetism and density functional study.
• Authors of publication: Arora, Himanshu; Cano, Joan; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10055 - 10062
• a: 13.7503 ± 0.0009 Å
• b: 21.2623 ± 0.0013 Å
• c: 15.0633 ± 0.0009 Å
• α: 90°
• β: 114.992 ± 0.001°
• γ: 90°
• Cell volume: 3991.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1522
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No