Information card for entry 4345992

Structure parameters

• Common name: coordination-polymeric hexazirconium heptahydroxo pentaaqua complex with two anions of tetra-1,3,5,7-(carboxyphenyl)adamantane, solvate with N,N-dimethylformamide, acetic acid and water
• Chemical name: poly{[μ~8~-((adamantane-1,3,5,7-tetrayl)tetra(phen-4-yl))tetra(carboxylate-\ κ<i>O:</i>κ<i>O'</i>)][bis(μ~6~-((adamantane-1,3,5,7-\ tetrayl)tetra(phen-4-yl))(tri(carboxylate-\ κ<i>O:</i>κ<i>O')</i>)(carboxylic acid))] tetra(μ~3~-oxo)tetra(μ~3~-hydroxido)di(hydroxido)tetraaquahexazirconium(IV)}, solvate with N,N-dimethylformamide, acetic acid and water
• Formula: C114 H96 O36 Zr6
• Calculated formula: C114 H88 O36 Zr6
• 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: 24.5829 ± 0.0006 Å
• b: 30.8205 ± 0.0005 Å
• c: 25.6723 ± 0.0005 Å
• α: 90°
• β: 100.624 ± 0.002°
• γ: 90°
• Cell volume: 19117.4 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No