Information card for entry 2019867

Structure parameters

• Chemical name: Dodeca-μ~2~-acetato-κ^24^-<i>O</i>:<i>O</i>'-tetraaquatetra-μ~2~-nitro-κ^8^<i>O</i>:<i>O</i>'-octa-μ~3~-oxido-tetra-μ~2~-oxido-tetramanganese(IV)octamanganese(III) nitromethane tetrasolvate
• Formula: C28 H56 Mn12 N8 O60
• Calculated formula: C28 H56 Mn12 N8 O60
• Title of publication: [Mn~12~O~12~(O~2~CMe)~12~(NO~3~)~4~(H~2~O)~4~]: facile synthesis of a new type of Mn~12~ complex
• Authors of publication: Thuijs, Annaliese E.; Christou, George; Abboud, Khalil A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 15.7293 ± 0.0008 Å
• b: 15.7293 ± 0.0008 Å
• c: 27.901 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6903 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes