Information card for entry 4123884

Structure parameters

• Formula: F6 K8 Mn Na O76 W17
• Calculated formula: F6 K8 Mn0.999 Na O76 W17.001
• SMILES: [W]1234(=O)O[W]567(=O)O[W]8(=O)(O1)([O]25)O[W]125(=O)O[W]9(=O)(O7)(O[W]7%10(=O)(O6)O[W]6(=O)(O3)(O[W]3%11(=O)(O4)O[W](=O)(O8)(O1)(O[W]148(=O)O[W]%12%13(=O)(O2)=[O][Mn]2([OH2])([O]=9)([O]=[W]9%14(=O)(O7)O[W]7(=O)(O6)(O[W](=O)(O3)(O1)(O[W]13(=O)(O7)[O]6[W](=O)(O9)(=[O]2)(O1)O[W]6(=O)(O%12)(O4)O3)[F]8)[F]%14)[F]%13)[F]%11)[F]%10)[F]5.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
• Title of publication: Reactivity and O2 Formation by Mn(IV)- and Mn(V)-Hydroxo Species Stabilized within a Polyfluoroxometalate Framework.
• Authors of publication: Schreiber, Roy E.; Cohen, Hagai; Leitus, Gregory; Wolf, Sharon G.; Zhou, Ang; Que, Jr, Lawrence; Neumann, Ronny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 27
• Pages of publication: 8738 - 8748
• a: 12.2185 ± 0.0013 Å
• b: 12.8189 ± 0.0013 Å
• c: 13.534 ± 0.0015 Å
• α: 104.662 ± 0.005°
• β: 90.032 ± 0.005°
• γ: 118.35 ± 0.005°
• Cell volume: 1786.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No