Information card for entry 1547482

Structure parameters

• Formula: C64 H45 Ca F9 Mn3 N6 O21 S3
• Calculated formula: C64 H45 Ca F9 Mn3 N6 O21 S3
• SMILES: [Mn]12345[O]67[Mn]89%10%11[OH][Ca]7([O]=C(O[Mn]7%12%136[O]8C(c6ccccc6c6cc(c8c(cccc8)C([O]17)(c1[n]%12cccc1)c1[n]4cccc1)cc(c6)c1c(cccc1)C([O]29)(c1[n]%10cccc1)c1[n]3cccc1)(c1[n]%11cccc1)c1[n]%13cccc1)C)([O]=C(O5)C)([OH2])([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters
• Authors of publication: Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 293 - 299
• a: 14.7053 ± 0.0008 Å
• b: 14.7735 ± 0.0008 Å
• c: 18.5085 ± 0.0011 Å
• α: 69.988 ± 0.003°
• β: 72.802 ± 0.003°
• γ: 69.91 ± 0.002°
• Cell volume: 3475.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No