Information card for entry 7214045

Structure parameters

• Formula: C30 H63 K2 Mo12 N20 O76 P
• Calculated formula: C30 H30 K2 Mo12 N20 O65 P
• Title of publication: Coordination and supramolecular assemblies of K+/Ln3+ to perhydroxycucurbit[5]uril in the presence of [PMo12O40]3−: potential application in isolation of light lanthanides
• Authors of publication: Han, Bao-Xia; Wang, Chuan-Zeng; Chen, Kai; Xiao, Xin; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1615
• a: 16.5232 ± 0.0015 Å
• b: 14.4587 ± 0.0012 Å
• c: 33.985 ± 0.003 Å
• α: 90°
• β: 99.026 ± 0.003°
• γ: 90°
• Cell volume: 8018.6 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No