Information card for entry 2016967

Structure parameters

• Chemical name: <i>trans</i>-chlorido(phenyl)bis(triphenylphosphine)nickel(II)‒ chloridobis(triphenylphosphine)nickel(I) (1/1)
• Formula: C78 H65 Cl2 Ni2 P4
• Calculated formula: C78 H65 Cl2 Ni2 P4
• SMILES: [Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)c1ccccc1.[Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: <i>trans</i>-Chlorido(phenyl)bis(triphenylphosphine)nickel(II) and its 1:1 cocrystal with chloridobis(triphenylphosphine)nickel(I)
• Authors of publication: Li, Lidong; Gomes, Clara S. B.; Figueira, Cláudia A.; Gomes, Pedro T.; Duarte, M. Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m110 - m114
• a: 24.183 ± 0.006 Å
• b: 12.257 ± 0.003 Å
• c: 23.712 ± 0.005 Å
• α: 90°
• β: 113.781 ± 0.008°
• γ: 90°
• Cell volume: 6432 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes