Information card for entry 4518503

Structure parameters

• Formula: C174 H167 Cl Ir3 N18 Ni6 O56
• Calculated formula: C174 H167 Cl0.9996 Ir3 N18 Ni6 O56
• Title of publication: Ir-Porphyrin-Based Metal-Organic Framework as a Dual Metallo- and Photocatalyst for Inert Alkyl C(sp³)<b>-</b>H Bond Activation and Direct Functionalization.
• Authors of publication: Wang, Yefei; Zhou, Zhen; Zhao, Liang; He, Cheng; Sun, Wenlong; Duan, Chunying
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• a: 31.67 ± 0.004 Å
• b: 31.67 ± 0.004 Å
• c: 16.727 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14529 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.2133
• Residual factor for significantly intense reflections: 0.1399
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No