Information card for entry 4109974

Structure parameters

• Formula: C98 H221 N7 O38 W10 Zr2
• Calculated formula: C98 H216 N7 O38 W10 Zr2
• Title of publication: Synthesis and Reactivity of the Methoxozirconium Pentatungstate (nBu4N)6[{(μ-MeO)ZrW5O18}2]: Insights into Proton-Transfer Reactions, Solution Dynamics, and Assembly of {ZrW5O18}2- Building Blocks
• Authors of publication: R. John Errington; Sagar S. Petkar; Paul S. Middleton; William McFarlane; William Clegg; Robert A. Coxall; Ross W. Harrington
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12181 - 12196
• a: 42.705 ± 0.009 Å
• b: 16.063 ± 0.004 Å
• c: 24.531 ± 0.01 Å
• α: 90°
• β: 123.664 ± 0.014°
• γ: 90°
• Cell volume: 14006 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0966
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No