Information card for entry 1547487

Structure parameters

• Formula: C126 H90 F12 Mn6 N12 Na2 O31.74 S4
• Calculated formula: C126 H90 F12 Mn6 N12 Na2 O31.74 S4
• SMILES: [Mn]12345[O]6[Mn]789%10[O]%112[Mn]2%12%13([O]1C(c1c(cccc1)c1cc(cc(c1)c1ccccc1C6(c1[n]4cccc1)c1[n]8cccc1)c1c(C(c4[n]2cccc4)(c2[n]9cccc2)[O]%10%13)cccc1)(c1[n]%12cccc1)c1[n]5cccc1)[O]=C([O]1[Na]%11([OH]7)(OC(=[O]3)C)[O]2C(=[O][Mn]3456[O]7[Mn]89%10%11[O]%12[Mn]%13%14%15([O]38[Na]12([OH]%13)OC(=[O]9)C)[n]1ccccc1C%12(c1[n]%10cccc1)c1c(c2cc(cc(c3c(C7(c7[n]5cccc7)c5[n]%11cccc5)cccc3)c2)c2c(C(c3[n]4cccc3)(c3[n]%14cccc3)[O]6%15)cccc2)cccc1)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• 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: 13.5641 ± 0.0016 Å
• b: 15.0073 ± 0.0017 Å
• c: 16.813 ± 0.002 Å
• α: 102.848 ± 0.004°
• β: 109.783 ± 0.004°
• γ: 93.581 ± 0.004°
• Cell volume: 3104.3 ± 0.6 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: 0.1426
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.434
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No