Information card for entry 4349086

Structure parameters

• Chemical name: PCN224CoO2
• Formula: C144 H72 Co3 N12 O70 Zr12
• Calculated formula: C144 H72 Co3 N12 O70 Zr12
• Title of publication: Dioxygen binding at a four-coordinate cobaltous porphyrin site in a metal‒organic framework: structural, EPR, and O2 adsorption analysis
• Authors of publication: Gallagher, Audrey T.; Kelty, Margaret L.; Park, Jesse G.; Anderson, John S.; Mason, Jarad A.; Walsh, James P. S.; Collins, Shenell L.; Harris, T. David
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 536
• a: 38.6198 ± 0.001 Å
• b: 38.6198 ± 0.001 Å
• c: 38.6198 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 57601 ± 3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 84.83 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2976
• Weighted residual factors for all reflections included in the refinement: 0.3131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No