Information card for entry 2015812

Structure parameters

• Chemical name: tetra-μ~2~-acetato-diaquadi-μ~2~-chloro-tetrachlorotetrakis[μ~4~- 3-hydroxy-2,2-bis(oxidomethyl)propanolato]tetramethanoldi-μ~5~-oxo- octamanganese(II)tetramanganese(III), [Mn^III^~4~Mn^II^~8~Cl~6~O~2~(CH~3~O)~2~(C~2~H~3~O~2~)~4~(C~3~H~5~O~4~)~4~\ (CH~4~MeO)~4~(H~2~O)~2~]
• Formula: C34 H74 Cl6 Mn12 O34
• Calculated formula: C34 H74 Cl6 Mn12 O34
• SMILES: C[OH][Mn]12(Cl)([O]3(C)[Mn]456([O]78[Mn]9%10%11%12%13[O]=C(C)O[Mn]%14%15%16%17[O]%189CC9(C[O]1%10[Mn]13(Cl)[O]3C(C)=[O][Mn]%10%193([Cl]4)OC(C)=[O][Mn]34%20%21[O]%22%10CC%10(C[O]%233[Mn]3([OH]C)([OH2])(Cl)[O]%24(C)[Mn]%25%26([O]%274[Mn]47%22([O](C%10)[Mn]%23%24(Cl)[O]%15C(C)=[O]%16)([Mn]78%11%18%27([O]1C9)[O]%19%20CC(C[O]%257)(C[O]%213%26)CO)[O]%12%17CC(C[O]54)(C[O]26%13)CO)([Cl]%14)[OH]C)CO)CO)[OH]C)[OH2]
• Title of publication: A dodecanuclear manganese(II,III) complex of pentaerythritol
• Authors of publication: Mukherjee, Arindam; Boskovic, Colette; Gable, Robert W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m71 - m73
• a: 11.3575 ± 0.0007 Å
• b: 11.6949 ± 0.0007 Å
• c: 13.8332 ± 0.0008 Å
• α: 101.753 ± 0.001°
• β: 107.337 ± 0.001°
• γ: 108.916 ± 0.001°
• Cell volume: 1564.77 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes