Information card for entry 1550151

Structure parameters

• Formula: C40 H47 B Cl2 Co F4 Ni P2 S2
• Calculated formula: C40 H47 B Cl2 Co F4 Ni P2 S2
• SMILES: [B](F)(F)(F)[F-].C1CC[S]2[Co]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[Ni]32([P](CC[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[S]17.ClCCl
• Title of publication: Bimetallic Nickel-Cobalt Hydride in H2 Activation and Catalytic Proton Reduction
• Authors of publication: Wang, Wenguang; Chu, Xiaoxiao; Jin, Jihao; Ming, Bangrong; Pang, Maofu; Yu, Xin; Tung, Chen-Ho
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.9111 ± 0.0002 Å
• b: 20.1158 ± 0.0004 Å
• c: 16.543 ± 0.0003 Å
• α: 90°
• β: 99.543 ± 0.002°
• γ: 90°
• Cell volume: 4237.04 ± 0.13 ų
• Cell temperature: 192.99 ± 0.1 K
• Ambient diffraction temperature: 192.99 ± 0.1 K
• Number of distinct elements: 9
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No