Information card for entry 4345993

Structure parameters

• Formula: C80 H64 O32 Zr12.8
• Calculated formula: C80 H64 O32 Zr12.8
• Title of publication: Ligand Excess "Inverse-Defected" Zr₆ Tetrahedral Tetracarboxylate Framework and Its Thermal Transformation.
• Authors of publication: Nateghi, Bahareh; Domasevitch, Kostiantyn V.; Bulánek, Roman; Janiak, Christoph; Boldog, Ishtvan
• Journal of publication: Inorganic chemistry
• Year of publication: 2019
• Journal volume: 58
• Journal issue: 19
• Pages of publication: 12786 - 12797
• a: 17.9142 Å
• b: 17.9142 Å
• c: 31.5291 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10118.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections: 0.2065
• Weighted residual factors for significantly intense reflections: 0.2065
• Goodness-of-fit parameter for all reflections: 7.72
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54051 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No