Information card for entry 4132086

Structure parameters

• Formula: C79 H117 K N6 Ni2 O13
• Calculated formula: C79 H117 K N6 Ni2 O13
• 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: 11.2912 ± 0.0002 Å
• b: 25.8683 ± 0.0004 Å
• c: 27.1074 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7917.6 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No