Information card for entry 4342755

Structure parameters

• Formula: Cu4 H82 Na12 O109 Si2 W18
• Calculated formula: Cu4 Na12 O109 Si2 W18
• SMILES: O=[W]1234=[O][Cu]56[O]=[W]78(O2)([O]3[Si]23[O]9%10[W]%11%12%13(O[W](=O)(O[W]%14%15(O%13)(=O)O[W]%13%16%17(O[W]%18%10(O%11)(O[W]9(O1)(O%12)(=O)=[O][Cu]19[O]2[Cu]2([O]=[W]%10%11%12(O[W]%19%20%21(=O)=[O][Cu]([O]=[W]%22%23(O%19)([O]%20[Si]%19([O]%20%11[W]%11%24(O[W](=O)(O[W]%25%26(O%24)(=O)O[W]%24(O[W]%20(O%11)(O%12)(=[O]5)=O)([O]%19%25[W](O%23)(O%26)(O%24)(=O)=[O]1)(=[O]6)=O)(O%21)O%22)(O%10)=O)[O]92)=O)([O]=%18)[O]=%16)=O)[O]=[W](O8)([O]3%14%13)(O%15)(O%17)=O)=O)=O)(O4)O7)=O)=O.[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.[Na+].[Na+].O.O.O.[Na+].O.O.O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.[Na+].O.[Na+].O.O
• Title of publication: Synthesis and Characterization of a Series of [M2(β-SiW8O31)2](n-) Clusters and Mechanistic Insight into the Reorganization of {β-SiW8O31} into {α-SiW9O34}.
• Authors of publication: Winter, Ross S.; Long, De-Liang; Cronin, Leroy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 4151 - 4155
• a: 13.0719 ± 0.0002 Å
• b: 17.7002 ± 0.0003 Å
• c: 21.0088 ± 0.0004 Å
• α: 90°
• β: 92.337 ± 0.002°
• γ: 90°
• Cell volume: 4856.87 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No