Information card for entry 4125089

Structure parameters

• Formula: C96 H54 O38 S3 Zr6
• Calculated formula: C96 H54 O38 S3 Zr6
• Title of publication: Thermodynamically Guided Synthesis of Mixed-Linker Zr-MOFs with Enhanced Tunability.
• Authors of publication: Yuan, Shuai; Qin, Jun-Sheng; Zou, Lanfang; Chen, Ying-Pin; Wang, Xuan; Zhang, Qiang; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• a: 20.096 ± 0.014 Å
• b: 20.096 Å
• c: 16.372 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5726 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.2041
• Residual factor for significantly intense reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.2813
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No