Information card for entry 4134546

Structure parameters

• Formula: C59 H61.25 N6 Na Ni2 O2
• Calculated formula: C59 H61.25 N6 Na Ni2 O2
• Title of publication: Competing H2 versus Intramolecular C-H Activation at a Dinuclear Nickel Complex via Metal-Metal Cooperative Oxidative Addition.
• Authors of publication: Stevens, Hendrik; Duan, Peng-Cheng; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 14.29 ± 0.0003 Å
• b: 18.501 ± 0.0004 Å
• c: 19.5019 ± 0.0005 Å
• α: 80.688 ± 0.002°
• β: 82.043 ± 0.002°
• γ: 81.867 ± 0.002°
• Cell volume: 5001.4 ± 0.2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No