Information card for entry 4106310

Structure parameters

• Formula: C50 H77 Ba F3 Mn N4 O17 S4
• Calculated formula: C50 H77 Ba F3 Mn N4 O17 S4
• Title of publication: The Effects of Redox-Inactive Metal Ions on the Activation of Dioxygen: Isolation and Characterization of a Heterobimetallic Complex Containing a MnIII-(μ-OH)-CaII Core
• Authors of publication: Young Jun Park; Joseph W. Ziller; A. S. Borovik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9258 - 9261
• a: 13.0048 ± 0.0005 Å
• b: 14.7028 ± 0.0005 Å
• c: 18.2798 ± 0.0007 Å
• α: 110.556 ± 0.0004°
• β: 92.2863 ± 0.0004°
• γ: 105.802 ± 0.0004°
• Cell volume: 3113.2 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No