Information card for entry 1558029

Structure parameters

• Common name: PCN-224'FeCl
• Chemical name: [FeCl(TCPP)]3[ZrO4(OH)4(CH3CO2)6]2
• Formula: C168 H108 Cl3 Fe3 N12 O64 Zr12
• Calculated formula: C168 H112.704 Cl3 Fe3 N12 O64 Zr12
• Title of publication: Enhancing catalytic alkane hydroxylation by tuning the outer coordination sphere in a heme-containing metal-organic framework.
• Authors of publication: Zee, David Z.; Harris, T. David
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 5447 - 5452
• a: 38.4891 ± 0.0009 Å
• b: 38.4891 ± 0.0009 Å
• c: 38.4891 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 57018 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No