Information card for entry 4106793

Structure parameters

• Formula: C67 H115 Co N3 Na2 O9 P3 Zr
• Calculated formula: C67 H115 Co N3 Na2 O9 P3 Zr
• SMILES: C(C)(C)[P]1(C(C)C)N(c2c(cc(cc2C)C)C)[Zr]23(N([P](C(C)C)(C(C)C)[Co]1([P](N2c1c(C)cc(C)cc1C)(C(C)C)C(C)C)C#[O])c1c(cc(cc1C)C)C)[O]([Na]1([O]2CCCC2)[O]2CCCC2)C(=[O]12)[O]3[Na]2([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Activation of CO2 by a Heterobimetallic Zr/Co Complex
• Authors of publication: Jeremy P. Krogman; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14582 - 14585
• a: 14.37 ± 0.0005 Å
• b: 24.6113 ± 0.0008 Å
• c: 20.1119 ± 0.0007 Å
• α: 90°
• β: 90.003 ± 0.002°
• γ: 90°
• Cell volume: 7112.9 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No