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Information card for entry 2022195
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| Coordinates | 2022195.cif |
|---|---|
| Structure factors | 2022195.hkl |
| Original IUCr paper | HTML |
| Common name | Tetrakis(caffeinium) μ~12~-silicato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten trihydrate |
|---|---|
| Chemical name | Tetrakis(1,3,7-trimethylxanthinium) μ~12~-silicato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten trihydrate |
| Formula | C32 H50 N16 O51 Si W12 |
| Calculated formula | C32 H50 N16 O51 Si W12 |
| SMILES | [Si]123[O]45[W]678(=O)O[W]9%104(=O)O[W]4%11%12([O]%131[W]1%14(O4)(=O)O[W]4%15%16([O]%172[W](O7)(O4)(=O)(O[W]24([O]73[W](O9)(O%11)(O2)(=O)O[W]7(O1)(O%15)(O4)=O)(O6)=O)O[W]1%17(O%16)(O[W]5(O8)(O%10)(=O)O[W]%13(O%12)(O%14)(=O)O1)=O)=O)=O.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O.O.O |
| Title of publication | Supramolecular networks supported by the anion···π linkage of Keggin-type heteropolyoxotungstates |
| Authors of publication | Panteleieva, Olha S.; Ponomarova, Vira V.; Shtemenko, Alexander V.; Domasevitch, Kostiantyn V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| a | 15.8623 ± 0.0004 Å |
| b | 20.7547 ± 0.0006 Å |
| c | 21.8096 ± 0.0006 Å |
| α | 90° |
| β | 107.576 ± 0.002° |
| γ | 90° |
| Cell volume | 6844.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254469 (current) | 2020-07-22 | cif/ hkl/ Adding structures of 2022195, 2022196 via cif-deposit CGI script. |
2022195.cif 2022195.hkl |
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Users of the data should acknowledge the original authors of the
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