Information card for entry 2018721

Structure parameters

• Chemical name: bis{μ-3-[bis(pyridin-2-ylmethyl)amino]propionato}bis[aquamanganese(II)] bis(trifluoromethandsulfonate) dihydrate
• Formula: C32 H40 F6 Mn2 N6 O14 S2
• Calculated formula: C32 H40 F6 Mn2 N6 O14 S2
• SMILES: C12CC[N]34Cc5cccc[n]5[Mn]564([n]4c(C3)cccc4)([O]1[Mn]134([O]=2)([N](CCC([O]54)=[O]6)(Cc2cccc[n]12)Cc1[n]3cccc1)[OH2])[OH2].FC(F)(S(=O)(=O)[O-])F.O.FC(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: 7.9179 ± 0.0005 Å
• b: 21.7212 ± 0.0016 Å
• c: 12.2638 ± 0.001 Å
• α: 90°
• β: 104.599 ± 0.003°
• γ: 90°
• Cell volume: 2041.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes