Information card for entry 1544006

Structure parameters

• Common name: {Na(12-C-4)2}{(PNP)NiCOO}
• Formula: C51 H88 N Na Ni O14 P2
• Calculated formula: C51 H88 N Na Ni O14 P2
• 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)[C](=O)=O.[Na]123456(O7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.O1CCOCCOCCOCC1
• 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: 16.7564 ± 0.0006 Å
• b: 15.4421 ± 0.0006 Å
• c: 21.3159 ± 0.0008 Å
• α: 90°
• β: 96.792 ± 0.0015°
• γ: 90°
• Cell volume: 5476.9 ± 0.4 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: 0.1158
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No