Information card for entry 7120241

Structure parameters

• Formula: C2 H58 Cu2 Na6 O67 W11
• Calculated formula: C2 H3 Cu2 Na5.825 O66.7 W11
• Title of publication: Encapsulation of a {Cu16} cluster containing four [Cu4O4] cubanes within an isopolyoxometalate {W44} cluster
• Authors of publication: Cronin, Lee; Zhan, Caihong; Busche, Christoph; Long, Deliang; Molina, Pedro I.; Winter, Ross S.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 25.2138 ± 0.0007 Å
• b: 21.9062 ± 0.0007 Å
• c: 26.2394 ± 0.0007 Å
• α: 90°
• β: 117.608 ± 0.003°
• γ: 90°
• Cell volume: 12842.8 ± 0.7 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: 0.0693
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0965
• 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