Information card for entry 4132085

Structure parameters

• Formula: C78 H107 K N12 Ni4 O3
• Calculated formula: C78 H107 K N12 Ni4 O3
• Title of publication: Reductive O₂ Binding at a Dihydride Complex Leading to Redox Interconvertible μ-1,2-Peroxo and μ-1,2-Superoxo Dinickel(II) Intermediates.
• Authors of publication: Duan, Peng-Cheng; Manz, Dennis-Helmut; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4929 - 4939
• a: 11.1186 ± 0.0005 Å
• b: 15.8136 ± 0.0008 Å
• c: 23.5352 ± 0.0012 Å
• α: 73.085 ± 0.004°
• β: 86.315 ± 0.004°
• γ: 69.691 ± 0.004°
• Cell volume: 3709.8 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No