Information card for entry 7214037

Structure parameters

• Formula: C30 H62 Cl K Mo12 N20 Nd O76 P
• Calculated formula: C30 H30 Cl K Mo12 N20 Nd O64 P
• SMILES: C12=[O][Nd]345([O]=C6N7CN1C1(N8C(=[O][K]9%10%11%12[OH2])N%13C1(N2CN1C(N2C%14(C1(N(C%13)C(=[O]9)N%14CN1C9(N(C2)C(N2CN%13C(N%14C%15(N(C(=[O]%10)N(C%13%14O)CN(C92O)C1=[O]%11)CN1C(=[O]%12)N(C8)C7(C1(N6C%15)O)O)O)=[O]3)=[O]5)O)O)O)=[O]4)O)O)(Cl)([OH2])[OH2].P123=[O]45[Mo]678(O[Mo]9%10%11(O[Mo]%12%13%14(O[Mo]%154(O6)(O[Mo]46(O[Mo]%16%17%18([O]14[Mo]1(O%17)(O[Mo]4%17(O[Mo]%19(O%18)(O[Mo]5(O7)(O%15)(O%16)=O)(O[Mo](O8)(O%11)(O4)([O]3%17%19)=O)=O)(O[Mo]([O]29%12)(O%10)(O%14)(O1)=O)=O)(O6)=O)=O)(=O)O%13)=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: 22.648 ± 0.004 Å
• b: 15.759 ± 0.003 Å
• c: 23.177 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8272 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No