Information card for entry 4334132

Structure parameters

• Formula: C51 H88 Co N3 O3 P3 Zr
• Calculated formula: C51 H88 Co N3 O3 P3 Zr
• SMILES: [Zr]123([Co]([P](N1c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N2c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N3c1c(cc(cc1C)C)C)(C(C)C)C(C)C)C#[O])OC.O(CC)CC
• Title of publication: Synthesis, Structure, and Reactivity of an Anionic Zr-Oxo Relevant to CO2 Reduction by a Zr/Co Heterobimetallic Complex
• Authors of publication: Jeremy P. Krogman; Mark W. Bezpalko; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3022 - 3031
• a: 12.095 ± 0.002 Å
• b: 12.702 ± 0.003 Å
• c: 17.632 ± 0.003 Å
• α: 95.941 ± 0.011°
• β: 95.477 ± 0.012°
• γ: 94.049 ± 0.011°
• Cell volume: 2673.1 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1335
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.2089
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9454
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No