Information card for entry 4130966

Structure parameters

• Formula: C94 H68 O32 Zr6
• Calculated formula: C93.9996 H63.0012 O32 Zr6
• Title of publication: Reticular Chemistry at Its Best: Directed Assembly of Hexagonal Building Units into the Awaited Metal-Organic Framework with the Intricate Polybenzene Topology, pbz-MOF.
• Authors of publication: Alezi, Dalal; Spanopoulos, Ioannis; Tsangarakis, Constantinos; Shkurenko, Aleksander; Adil, Karim; Belmabkhout, Youssef; O Keeffe, Michael; Eddaoudi, Mohamed; Trikalitis, Pantelis N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12767 - 12770
• a: 44.856 ± 0.002 Å
• b: 44.856 ± 0.002 Å
• c: 44.856 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 90253 ± 7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 227
• Hermann-Mauguin space group symbol: F d -3 m :2
• Hall space group symbol: -F 4vw 2vw 3
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No