Information card for entry 4349452

Structure parameters

• Common name: {(PNCOONaP)Ni(CO)2}4
• Formula: C116 H160 N4 Na4 Ni4 O16 P8
• Calculated formula: C116 H160 N4 Na4 Ni4 O16 P8
• SMILES: [Ni]12([P](c3c(ccc(c3)C)N(C3[O]4[Na]56[O]=C7[O]8[Na]9([O]=3)[O]3C(N%10c%11c([P]([Ni](C#[O])(C#[O]9)[P](c9c%10ccc(c9)C)(C(C)C)C(C)C)(C(C)C)C(C)C)cc(cc%11)C)=[O][Na]8([O]#C[Ni]8([P](c9c(ccc(c9)C)N7c7ccc(cc7[P]8(C(C)C)C(C)C)C)(C(C)C)C(C)C)C#[O])[O]5C(N5c7c([P]([Ni](C#[O])(C#[O]6)[P](c6c5ccc(c6)C)(C(C)C)C(C)C)(C(C)C)C(C)C)cc(cc7)C)=[O][Na]43[O]#C1)c1ccc(cc1[P]2(C(C)C)C(C)C)C)(C(C)C)C(C)C)C#[O]
• Title of publication: Formation of a tetranickel octacarbonyl cluster from the CO2 reaction of a zero-valent nickel monocarbonyl species
• Authors of publication: Yoo, Changho; Lee, Yunho
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 849
• a: 21.043 ± 0.002 Å
• b: 21.043 ± 0.002 Å
• c: 15.647 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6928.6 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No