Information card for entry 1544007

Structure parameters

• Common name: (PNP)NiCOOFe(PNP)
• Formula: C53 H80 Fe N2 Ni O2 P4
• Calculated formula: C53 H80 Fe N2 Ni O2 P4
• SMILES: [Ni]12(C3=[O][Fe]45([P](c6c(N4c7c([P]5(C(C)C)C(C)C)cc(cc7)C)ccc(c6)C)(C(C)C)C(C)C)[O]3)[P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C
• Title of publication: Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2O,O′-Fe
• Authors of publication: Yoo, Changho; Lee, Yunho
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 600
• a: 10.1896 ± 0.0005 Å
• b: 26.231 ± 0.0013 Å
• c: 20.6309 ± 0.001 Å
• α: 90°
• β: 100.088 ± 0.0017°
• γ: 90°
• Cell volume: 5429.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No