Information card for entry 4310549

Structure parameters

• Common name: [Ni2(m-dppm)2(m-CN-Xylyl)(m-CN-Xylyl)2](PF6)2xTHF
• Chemical name: (μ~2~-Xylylisocianide)bis(Xylylisocianide) (bis(μ~2~-bis(diphenylphosphino) methane)-di-nickel bis(hexaflurophosphate)
• Formula: C81 H79 F12 N3 Ni2 O P6
• Calculated formula: C81 H79 F12 N3 Ni2 O P6
• SMILES: [Ni]123([P](C[P]([Ni]3([P](c3ccccc3)(c3ccccc3)C[P]1(c1ccccc1)c1ccccc1)(C2=Nc1c(C)cccc1C)C#[N]c1c(C)cccc1C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]c1c(C)cccc1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• Title of publication: Structural, Spectroscopic, and Electrochemical Studies of the Complexes [Ni2(μ-CNR)(CNR)2(μ-dppm)2]n+ (n= 0, 1, 2): Unusual Examples of Nickel(0)-Nickel(I) and Nickel(0)-Nickel(II) Mixed Valency
• Authors of publication: Gregory M. Ferrence; Eugenio Simón-Manso; Brian K. Breedlove; Leah Meeuwenberg; Clifford P. Kubiak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1071 - 1081
• a: 13.8173 ± 0.0016 Å
• b: 23.585 ± 0.003 Å
• c: 23.519 ± 0.003 Å
• α: 90°
• β: 100.956 ± 0.002°
• γ: 90°
• Cell volume: 7524.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No