Information card for entry 4334128

Structure parameters

• Formula: C46 H76 Co N3 O2 P3 Zr
• Calculated formula: C46 H76 Co N3 O2 P3 Zr
• SMILES: [Zr]123([Co]([P](N1c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P](N2c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P](N3c1c(C)cc(C)cc1C)(C(C)C)C(C)C)C#[O])O
• 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: 12.0854 ± 0.0008 Å
• b: 12.7432 ± 0.0009 Å
• c: 17.8468 ± 0.0012 Å
• α: 95.27 ± 0.005°
• β: 94.998 ± 0.004°
• γ: 92.76 ± 0.004°
• Cell volume: 2722.1 ± 0.3 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: 0.0764
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9489
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No