Information card for entry 2213385

Structure parameters

• Chemical name: [μ-Cucurbit[6]uril]bis[pentaaquacalcium(II)] bis[tetrachloridozinc(II)] septhydrate
• Formula: C36 H70 Ca2 Cl8 N24 O29 Zn2
• Calculated formula: C36 H70 Ca2 Cl8 N24 O29 Zn2
• Title of publication: [μ-Cucurbit[6]uril(2{-})]bis[pentaaquacalcium(II)] bis[tetrachloridozincate(II)] heptahydrate
• Authors of publication: Shao, Ying; Li, Yi-Zhi; Shi, Jie-Ping; Lu, Guo-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1480 - m1481
• a: 14.428 ± 0.003 Å
• b: 16.397 ± 0.004 Å
• c: 15.798 ± 0.003 Å
• α: 90°
• β: 108.987 ± 0.003°
• γ: 90°
• Cell volume: 3534.1 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0903
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes