Information card for entry 1514390

Structure parameters

• Formula: C46 H70 Cl4 F3 Mn N4 O15 S4 Sr
• Calculated formula: C46 H70 Cl4 F3 Mn N4 O15 S4 Sr
• SMILES: [Sr]123456([O]=S(=O)(N7[Mn]89([OH]2)[N](CC7)(CCN8S(=[O]1)(=O)c1c(cc(cc1C)C)C)CCN9S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC1.C(Cl)Cl.C(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Heterobimetallic Complexes with M(III)-(μ-OH)-M(II) Cores (M(III) = Fe, Mn, Ga; M(II) = Ca, Sr, and Ba): Structural, Kinetic, and Redox Properties.
• Authors of publication: Park, Young Jun; Cook, Sarah A.; Sickerman, Nathaniel S.; Sano, Yohei; Ziller, Joseph W.; Borovik, A. S.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 717 - 726
• a: 13.9061 ± 0.0007 Å
• b: 15.1055 ± 0.0008 Å
• c: 16.262 ± 0.0009 Å
• α: 68.7445 ± 0.0006°
• β: 75.3429 ± 0.0006°
• γ: 74.3805 ± 0.0006°
• Cell volume: 3019.7 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No