Information card for entry 2012122

Structure parameters

• Common name: Dodecanuclear mixed-1valence manganese carboxylate
• Chemical name: tetraaquahexadecaacetatododecaoxododecamanganese bis(acetic acid) tetrahydrate
• Formula: C36 H18 D54 Mn12 O56
• Calculated formula: C36 H18 D54 Mn12 O56
• Title of publication: A low-temperature neutron diffraction study of Mn~12~-acetate
• Authors of publication: Langan, Paul; Robinson, Robert, A.; Brown, P. Jane; Argyriou, Dimitri, N.; Hendrickson, David, N.; Christou, George
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 909 - 910
• a: 17.123 ± 0.008 Å
• b: 17.123 ± 0.008 Å
• c: 12.255 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3593 ± 3 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.57
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8405 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes