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Information card for entry 2021262
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| Coordinates | 2021262.cif |
|---|---|
| Structure factors | 2021262.hkl |
| Original IUCr paper | HTML |
| Chemical name | Sodium aqua tris[tetraaqua(μ-4-hydroxypyridine-2,6-dicarboxylato)praseodymium(III)] silicododecatungstate dodecahydrate |
|---|---|
| Formula | C21 H53 N3 Na O80 Pr3 Si W12 |
| Calculated formula | C21 H53.0016 N3 Na O79.9999 Pr3 Si W12 |
| Title of publication | Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW~12~O~40~]^4{-^}: a synthetic, structural and computational investigation |
| Authors of publication | Derakhshanrad, Shadi; Mirzaei, Masoud; Najafi, Atefeh; Ritchie, Chris; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| a | 18.119 ± 0.003 Å |
| b | 18.119 ± 0.003 Å |
| c | 21.078 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5992.8 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211522 (current) | 2018-10-18 | cif/ hkl/ Adding structures of 2021261, 2021262 via cif-deposit CGI script. |
2021262.cif 2021262.hkl |
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Users of the data should acknowledge the original authors of the
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