Information card for entry 7214036

Structure parameters

• Formula: C30 H69 Cl Mo12 N20 O79 P Pr
• Calculated formula: C30 H30 Cl Mo12 N20 O65 P Pr
• SMILES: O.O.[OH2][Pr]1234([OH2])([OH2])(Cl)[O]=C5N6C7(C8(N5CN5C(N9C%10(C5(N5CN8C(=O)N7CN7C8(C%11(N(CN%12C(N%13CN%14C(N(C9)C9(C%14(N(C(=O)N9CN%10C5=O)CN5C%13(C%12(N(C5=O)CN%11C7=O)O)O)O)O)=[O]2)=[O]3)C(N8C6)=[O]4)O)O)O)O)=[O]1)O)O.O1[Mo]234(O[Mo]567(O[Mo]89%10(O[Mo]%11%12%13(O[Mo]%14%15%16(O[Mo]%17(=O)(O6)([O]6%15=P%15%18[O]9%12[Mo]9(O[Mo]%12%19(O[Mo]%20(O[Mo]6(=O)(O%17)(O4)O%16)(O[Mo](O%11)(O%12)(=O)(O%14)[O]%18%19%20)(O2)=O)(O[Mo]1(O5)(=O)(O9)[O]37%15)=O)(O8)(=O)O%13)O%10)=O)=O)=O)=O)=O
• 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: 46.551 ± 0.005 Å
• b: 15.6964 ± 0.0017 Å
• c: 22.913 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16742 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No