Information card for entry 4349454

Structure parameters

• Common name: {(PNP)NiCOONa}2(THF)
• Formula: C70 H112 N2 Na2 Ni2 O8 P4
• Calculated formula: C70 H112 N2 Na2 Ni2 O8 P4
• SMILES: [Ni]12([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)C1=[O][Na]2([O]1[Na]1([O]3CCCC3)([O]3CCCC3)[O]2C(=[O]1)[Ni]12[P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 10.9465 ± 0.0003 Å
• b: 12.388 ± 0.0003 Å
• c: 14.3038 ± 0.0004 Å
• α: 101.893 ± 0.001°
• β: 96.763 ± 0.001°
• γ: 96.926 ± 0.001°
• Cell volume: 1863.77 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No