Information card for entry 1547486

Structure parameters

• Formula: C67.4 H47.11 F9 Mn3 N7.7 O18 S3 Zn
• Calculated formula: C67.404 H47.106 F9 Mn3 N7.702 O18 S3 Zn
• SMILES: [Zn]123(O[Mn]4567[O]8C9(c%10c(c%11cc%12cc(c%11)c%11c(C%13%14[O]%15[Mn]8([O]36[Mn]3%15([O]7C(c6[n]4cccc6)(c4[n]3cccc4)c3c%12cccc3)([O]=C(O1)C)[n]1c%13cccc1)([O]=C(O2)C)([n]1c%14cccc1)[n]1c9cccc1)cccc%11)cccc%10)c1[n]5cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 14.3484 ± 0.0008 Å
• b: 14.3923 ± 0.0007 Å
• c: 18.5632 ± 0.0009 Å
• α: 72.643 ± 0.003°
• β: 73.273 ± 0.003°
• γ: 70.956 ± 0.003°
• Cell volume: 3380.7 ± 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: 0.1119
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.466
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No