Information card for entry 7225282

Structure parameters

• Formula: Cu2 H32 O56 Si W12
• Calculated formula: Cu2 O56 Si W12
• SMILES: [W]1234([O]56[W]78(O4)(O[W]45(O2)(O[W]259([O]%10%11[W]%12(O7)(O[W]7%13([O]%14%15[W]%16(O3)(O7)(O[W]37([O]%17([W](O[W]%18%17(O[W]%10(O%12)(O5)(O[W]%14(O%13)(O%18)(O%16)=O)O[Cu]([OH2])([OH2])([OH2])([OH2])[OH2])(O3)=O)(O9)(O4)(O7)=O)[Si]6%11%15)(O1)=O)=O)(O8)=O)(O2)=O)=O)=O)=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: 12.8897 ± 0.0004 Å
• b: 14.007 ± 0.0005 Å
• c: 15.3382 ± 0.0004 Å
• α: 63.169 ± 0.003°
• β: 71.079 ± 0.003°
• γ: 63.827 ± 0.003°
• Cell volume: 2190.49 ± 0.14 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No