Information card for entry 7225281

Structure parameters

• Formula: Cu2 H32 O56 Si W12
• Calculated formula: Cu2 O56 Si W12
• SMILES: [W]1234([O]56[W]78(O3)(O[W]39%10([O]%11%12[W]%13(O4)(O[W]4%14([O]%15%16[W]%17%18(O[W]%19%20([O]%21([W](O%10)(O8)(O%19)(O[W]8%21(O%20)(O[W]%15(O%18)(O%14)(O[W]%11(O%13)(O9)(O8)=O)=O)=O)=O)[Si]6%12%16)(O[W]5(O2)(O7)(O%17)=O)=O)(O4)=O)(O1)=O)(O3)=O)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2])=O)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Disorder and polymorphism in Cu(ii)-polyoxometalate complexes: [Cu1.5(H2O)7.5PW12O40]·4.75H2O, cis- & trans-[Cu2(H2O)10SiW12O40]·6H2O
• Authors of publication: Bajpe, Sneha R.; Henke, Sebastian; Lee, Jung-Hoon; Bristowe, Paul D.; Cheetham, Anthony K.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5327
• a: 12.9789 ± 0.0006 Å
• b: 22.2778 ± 0.001 Å
• c: 15.469 ± 0.0005 Å
• α: 90°
• β: 94.527 ± 0.004°
• γ: 90°
• Cell volume: 4458.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No