Information card for entry 4334129

Structure parameters

• Formula: C59 H102 Co N5 O3 P3 Zr
• Calculated formula: C59 H102 Co N5 O3 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.O(CC)CC.N12CCCN=C2CCCCC1
• 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: 15.1189 ± 0.0011 Å
• b: 37.531 ± 0.003 Å
• c: 23.0515 ± 0.0017 Å
• α: 90°
• β: 100.636 ± 0.004°
• γ: 90°
• Cell volume: 12855.3 ± 1.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No