Information card for entry 2240252

Structure parameters

• Chemical name: Octa-μ~3~-hydroxido-μ~6~-oxido-hexakis[tetraaquayttrium(III)] octaiodide octahydrate
• Formula: H72 I8 O41 Y6
• Calculated formula: I8 O41 Y6
• SMILES: [I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Y]1234([O]5678[Y]9%10%11([OH]%12[Y]%13%146([OH]2[Y]27([OH]1[Y]15([OH2])([OH]9[Y]8%12([OH]3%13)([OH]41)([OH2])([OH2])([OH2])[OH2])([OH]%102)([OH2])([OH2])[OH2])([OH]%11%14)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
• Title of publication: Crystal structure of [Y~6~(μ~6~-O)(μ~3~-OH)~8~(H~2~O)~24~]I~8~·8H~2~O
• Authors of publication: Le Natur, François; Calvez, Guillaume; Guillou, Olivier; Daiguebonne, Carole; Bernot, Kevin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 577 - 579
• a: 12.9099 ± 0.0002 Å
• b: 14.805 ± 0.0002 Å
• c: 14.7933 ± 0.0003 Å
• α: 90°
• β: 90.821 ± 0.001°
• γ: 90°
• Cell volume: 2827.17 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes