Information card for entry 7044580

Structure parameters

• Formula: H13 I0.5 O37 W9
• Calculated formula: H13 I0.5 O37 W9
• Title of publication: Unveil the Relative Stability and Proton Binding of Non-Classical Wells-Dawson Isomers of [(NaF6)W18O54(OH)2]7‒ and [(SbO6)W18O54(OH)2]9‒: A DFT Study
• Authors of publication: Zhang, Fuqiang; Gao, Jin-Ping; Yan, Li-Kai; Guan, Wei; Yao, Ru-Xin; Zhang, Xian-Ming
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 37.307 ± 0.002 Å
• b: 37.307 ± 0.002 Å
• c: 13.0641 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15746.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No