Information card for entry 1550149

Structure parameters

• Formula: C40 H47 Cl3 Co F6 Ni P3 S2
• Calculated formula: C40 H47 Cl3 Co F6 Ni P3 S2
• SMILES: C(Cl)Cl.C1CC[S]2[Co]34567([c]8(C)[c]3([c]4(C)[c]5(C)[c]68C)C)[Cl][Ni]32([P](CC[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[S]17.[P](F)(F)(F)(F)(F)[F-]
• 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: 14.1464 ± 0.0003 Å
• b: 13.3562 ± 0.0004 Å
• c: 25.4313 ± 0.0007 Å
• α: 90°
• β: 103.789 ± 0.002°
• γ: 90°
• Cell volume: 4666.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1301
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No