Information card for entry 2018720

Structure parameters

• Chemical name: bis{μ-2-[bis(pyridin-2-ylmethyl)amino]acetato}bis[diaquamanganese(II)] bis(trifluoromethandsulfonate) monohydrate,
• Formula: C30 H38 F6 Mn2 N6 O15 S2
• Calculated formula: C30 H38 F6 Mn2 N6 O15 S2
• SMILES: C1(=O)C[N]23Cc4cccc[n]4[Mn]43([n]3c(C2)cccc3)([O]1[Mn]123([N](CC(=O)[O]43)(Cc3cccc[n]13)Cc1cccc[n]21)([OH2])[OH2])([OH2])[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O
• Title of publication: Oxidation of a dinuclear manganese(II) complex to an oxide-bridged dimanganese(IV) complex
• Authors of publication: Lennartson, Anders; McKenzie, Christine J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m347 - m352
• a: 12.4439 ± 0.0011 Å
• b: 13.2598 ± 0.0013 Å
• c: 13.5937 ± 0.0013 Å
• α: 67.228 ± 0.003°
• β: 81.859 ± 0.003°
• γ: 88.578 ± 0.003°
• Cell volume: 2046.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes