Information card for entry 4125137

Structure parameters

• Formula: C98 H70 Cu0.53 I0.27 N2.27 O32 Zr6
• Calculated formula: C98 H70 Cu0.58 I0.1448 N2.1448 O32 Zr6
• Title of publication: Linker Installation: Engineering Pore Environment with Precisely Placed Functionalities in Zirconium MOFs.
• Authors of publication: Yuan, Shuai; Chen, Ying-Pin; Qin, Jun-Sheng; Lu, Weigang; Zou, Lanfang; Zhang, Qiang; Wang, Xuan; Sun, Xing; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 28
• Pages of publication: 8912 - 8919
• a: 23.0867 ± 0.0009 Å
• b: 23.087 Å
• c: 18.8049 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10023.1 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 131
• Hermann-Mauguin space group symbol: P 42/m m c
• Hall space group symbol: -P 4c 2
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No