Information card for entry 7133541

Structure parameters

• Formula: C62 H73 F12 N13 Ni2 P2
• Calculated formula: C62 H73 F12 N13 Ni2 P2
• Title of publication: A phosphine-free molecularly-defined Ni(II) complex in catalytic hydrogenation of CO₂.
• Authors of publication: Bhardwaj, Ritu; Choudhury, Joyanta
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 74
• Pages of publication: 10176 - 10179
• a: 21.7635 ± 0.0011 Å
• b: 13.5055 ± 0.0007 Å
• c: 22.7364 ± 0.0012 Å
• α: 90°
• β: 108.365 ± 0.002°
• γ: 90°
• Cell volume: 6342.5 ± 0.6 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No