Information card for entry 2240200

Structure parameters

• Chemical name: Di-μ-chloroacetato-hexakis(dimethylformamide)tetrakis(μ-<i>N</i>,2-dioxidobenzene-1-carboximidato)tetramanganese(III)disodium dimethylformamide disolvate
• Formula: C56 H76 Cl2 Mn4 N12 Na2 O24
• Calculated formula: C56 H76 Cl2 Mn4 N12 Na2 O24
• SMILES: [Mn]1234([O]56[N]7=C(O1)c1ccccc1O[Mn]187[O]79[N]%10=C(O1)c1ccccc1O[Mn]1%11%10([O](=CN(C)C)[Na]%1057(OC(=[O]8)CCl)([O]=CN(C)C)[O]51[N]1=C(O%11)c7ccccc7O[Mn]781[O]%10([N]2=C(O7)c1ccccc1O3)[Na]695(OC(=[O]8)CCl)([O]4=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Crystal structure of di-μ-chloroacetato-hexakis(dimethylformamide)tetrakis(μ-<i>N</i>,2-dioxidobenzene-1-carboximidato)tetramanganese(III)disodium dimethylformamide disolvate
• Authors of publication: Daly, Connor I.; Zeller, Matthias; Zaleski, Curtis M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 494 - 498
• a: 14.4457 ± 0.0007 Å
• b: 14.7091 ± 0.0006 Å
• c: 16.5663 ± 0.0008 Å
• α: 90°
• β: 101.858 ± 0.0017°
• γ: 90°
• Cell volume: 3444.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes