Information card for entry 4345784

Structure parameters

• Formula: C149.83 H72 Co3 N12 O69.83 Zr12
• Calculated formula: C149.832 H72 Co3 N12 O69.832 Zr12
• Title of publication: CO Binding at a Four-Coordinate Cobaltous Porphyrin Site in a Metal-Organic Framework: Structural, EPR, and Gas Adsorption Analysis.
• Authors of publication: Gallagher, Audrey T.; Malliakas, Christos D.; Harris, T. David
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4655 - 4662
• a: 38.5333 ± 0.0008 Å
• b: 38.5333 ± 0.0008 Å
• c: 38.5333 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 57215 ± 2 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 80 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: 0.1258
• Residual factor for significantly intense reflections: 0.1112
• Weighted residual factors for significantly intense reflections: 0.3293
• Weighted residual factors for all reflections included in the refinement: 0.349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.463
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No