Information card for entry 1547484

Structure parameters

• Formula: C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr
• Calculated formula: C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr
• SMILES: [Mn]1234([O]56[Mn]789%10[O]=C(O[Sr]5%11%12%13([O](C)CC[O]%12C)(OS(=[O]%13)(=O)C(F)(F)F)OC(=[O][Mn]65%12%13[O]%10C(c6c(c%10cc(c%14c(cccc%14)C([O]15)(c1[n]2cccc1)c1[n]%12cccc1)cc(c%10)c1c(cccc1)C([O]74)(c1[n]8cccc1)c1[n]3cccc1)cccc6)(c1[n]%13cccc1)c1[n]9cccc1)C)C)O%11.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl.CCCCCC
• 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: 16.0744 ± 0.0008 Å
• b: 26.0588 ± 0.0013 Å
• c: 20.2364 ± 0.0011 Å
• α: 90°
• β: 105.055 ± 0.003°
• γ: 90°
• Cell volume: 8185.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.1455
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.3081
• Weighted residual factors for all reflections included in the refinement: 0.3347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.683
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No