Information card for entry 7214038

Structure parameters

• Formula: C30 H58 Cl K Mo12 N20 O74 P Sm
• Calculated formula: C30 H30 Cl K Mo12 N20 O65 P Sm
• SMILES: C12=[O][Sm]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(N2C9(N(C1=[O]%10)CN1C9(N(C(N%10CN6C6(C7(N(C8)C(=[O]%11)N6CN(C9%10O)C1=[O]%12)O)O)=[O]3)C2)O)O)=[O]5)O)O)O)=[O]4)O)O)(Cl)([OH2])[OH2].P123=[O]45[Mo]678(O[Mo]9%104(O[Mo]4%11%12([O]%132[Mo]2(O7)(O4)(O[Mo]4%13(O%11)(O[Mo]7%11%13([O]%141[Mo](O%10)(O[Mo]1%14(O[Mo]5(O9)(O6)(=O)O[Mo]56(O1)([O]13[Mo](O8)(O2)(O6)(O[Mo]1(O7)(O5)(O4)=O)=O)=O)(O%13)=O)(=O)(O%12)O%11)=O)=O)=O)=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: 22.655 ± 0.013 Å
• b: 15.874 ± 0.009 Å
• c: 23.21 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8347 ± 8 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: 0.0913
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No