Information card for entry 4334133

Structure parameters

• Formula: C48.95 H84 Co I0.05 N3 O1.95 P3 Si Zr
• Calculated formula: C48.954 H84 Co I0.046 N3 O1.954 P3 Si Zr
• 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: 11.8774 ± 0.0005 Å
• b: 11.8774 ± 0.0005 Å
• c: 129.387 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15807.5 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 9
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No