Information card for entry 2012808

Structure parameters

• Common name: Mn12-acetate
• Chemical name: hexadeca-μ-acetato-tetraaquadodeca-μ~3~-oxo-dodecamanganese acetic acid disolvate tetrahydrate
• Formula: C36 H72 Mn12 O56
• Calculated formula: C36 H72 Mn12 O56
• Title of publication: Disorder effects in Mn~12~‒acetate at 83K
• Authors of publication: Cornia, Andrea; Fabretti, Antonio Costantino; Sessoli, Roberta; Sorace, Lorenzo; Gatteschi, Dante; Barra, Anne-Laure; Daiguebonne, Carole; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m371 - m373
• a: 17.1668 ± 0.0003 Å
• b: 17.1668 ± 0.0003 Å
• c: 12.2545 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3611.39 ± 0.13 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes