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Information card for entry 7027672
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Coordinates | 7027672.cif |
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Original paper (by DOI) | HTML |
Common name | [Al13O4(OH)36(H2O)12][(sodium-(18- crown-6)-dihydrate). bis(p-sulfonatocalix[4]arene)]0.5[p-sulfonatocalix[4]arene](H20)29 |
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Formula | C124 H325 Al26 Na O210 S16 |
Calculated formula | C124 H104 Al26 Na O210 S16 |
SMILES | C1C[O]2CC[O]3CC[O]4[Na]2356([OH2])[O]1CC[O]5CC[O]6CC4.c1(c2cc(S(=O)(=O)[O-])cc1Cc1c(O)c(Cc3c(O)c(cc(S(=O)(=O)[O-])c3)Cc3c(O)c(cc(S(=O)(=O)[O-])c3)C2)cc(S(=O)(=O)[O-])c1)O.O.O.O.O.O.O.S(=O)(=O)(c1cc2c(c(c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)O)O)O)[O-].[Al]123[O]45[Al]678(O[Al]9%10(O[Al]%11%12%13(O[Al]%14%15([OH2])(O[Al]%16%17%18([OH2])O[Al]%19%20(O%17)([O]%172[Al]2(O%19)(O[Al]5(O[Al]54([OH2])(O[Al]([OH2])(O%16)(O5)([O]1%14%18)O%15)O6)(O8)(O2)[OH2])(O[Al]1%17(O[Al]([OH2])(O9)(O1)([O]3%10%12)O%13)([OH2])O%20)[OH2])[OH2])O%11)[OH2])(O7)[OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1(c2cc(S(=O)(=O)[O-])cc1Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)C2)O.[Al]1234(O[Al]56(O[Al]789([O]%105[Al]5%11[O]%12%13[Al]%14%15(O[Al]%10(O8)(O6)(O%14)[OH2])(O[Al]68%12(O[Al]%10%12(O[Al]%14(O[Al]%16([OH2])(O[Al]%17(O[Al]%18([OH2])(O[Al]%13(O8)(O%18)([OH2])O%15)([O]25%17)O3)(O%16)([OH2])O4)(O%10)[O]%11%12%14)(O7)(O9)[OH2])(O6)[OH2])[OH2])[OH2])[OH2])(O1)[OH2])[OH2].O.S(=O)(=O)(c1cc2c(c(c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)O)O)O)[O-] |
Title of publication | Selective isolation of Keggin ions using self-assembled superanion capsules † |
Authors of publication | Drljaca, Alexander; Hardie, Michaele J.; Raston, Colin L. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1999 |
Journal issue | 20 |
Pages of publication | 3639 |
a | 17.5361 ± 0.0005 Å |
b | 20.2736 ± 0.0006 Å |
c | 21.7395 ± 0.0006 Å |
α | 117.477 ± 0.001° |
β | 109.025 ± 0.001° |
γ | 91.382 ± 0.001° |
Cell volume | 6340.5 ± 0.3 Å3 |
Cell temperature | 123 ± 1 K |
Ambient diffraction temperature | 123 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1415 |
Residual factor for significantly intense reflections | 0.0928 |
Weighted residual factors for significantly intense reflections | 0.2293 |
Weighted residual factors for all reflections included in the refinement | 0.2721 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7027672.html
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