Information card for entry 4127977

Structure parameters

• Formula: Cl6 H36 O49 Zr4
• Calculated formula: Cl6 H36 O49 Zr4
• SMILES: [Zr]1234([O]56[Zr]78([OH]1)([O]1[Zr]5([OH]2)([O]71)([OH][Zr]16([O]3[O]41)([OH]8)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: Peroxide-Promoted Disassembly Reassembly of Zr-Polyoxocations.
• Authors of publication: Sommers, James A.; Hutchison, Danielle C.; Martin, Nicolas P.; Kozma, Karoly; Keszler, Douglas A.; Nyman, May
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16894 - 16902
• a: 10.4563 ± 0.0003 Å
• b: 21.6794 ± 0.0006 Å
• c: 17.1366 ± 0.0004 Å
• α: 90°
• β: 90.832 ± 0.001°
• γ: 90°
• Cell volume: 3884.22 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No