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Information card for entry 7214038
Preview
| Coordinates | 7214038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180471 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/40. |
7214038.cif |
| 105226 | 2014-03-12 | cif/ Adding structures of 7214034, 7214035, 7214036, 7214037, 7214038, 7214039, 7214040, 7214041, 7214042, 7214043, 7214044, 7214045, 7214046, 7214047 via cif-deposit CGI script. |
7214038.cif |
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Users of the data should acknowledge the original authors of the
structural data.