Information card for entry 2209171

Structure parameters

• Chemical name: di-μ~4~-oxo-tetraμ~3~-pivalato-hexa-μ~2~-pivalato-tetrakis(pivalic acid)dimanganese(III)tetramanganese(II)
• Formula: C70 H130 Mn6 O30
• Calculated formula: C70 H130 Mn6 O30
• SMILES: [Mn]12345[O]67[Mn]89%10%11[O]%121[Mn]1%13([O]4C(=[O][Mn]7(OC(=[O][Mn]46([O]2C(=[O][Mn]%12([O]=C(O)C(C)(C)C)([O]8C(=[O]4)C(C)(C)C)([O]=C(O%11)C(C)(C)C)OC(=[O]%13)C(C)(C)C)C(C)(C)C)([O]=C(O)C(C)(C)C)OC(=[O]3)C(C)(C)C)C(C)(C)C)([O]=C(O9)C(C)(C)C)([O]=C(O)C(C)(C)C)[O]%10C(=[O]1)C(C)(C)C)C(C)(C)C)([O]=C(O)C(C)(C)C)OC(=[O]5)C(C)(C)C
• Title of publication: Redetermination of the mixed-valence hexanuclear manganese oxide complex di-μ~4~-oxo-tetra-μ~3~-pivalato-hexa-μ~2~-pivalato-tetrakis(pivalic acid)dimanganese(III)tetramanganese(II) at 100 K
• Authors of publication: Poyraz, Mehmet; Sarı, Musa; Cevik, Sabri; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1442 - m1444
• a: 26.4265 ± 0.0005 Å
• b: 24.8578 ± 0.0005 Å
• c: 28.1714 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18505.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes