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Information card for entry 2022391
Preview
| Coordinates | 2022391.cif |
|---|---|
| Structure factors | 2022391.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[sodium [tetraaquahydroxidopentaoxido\ bis(μ-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetraacetato)trieuropium(III)] chloride hydrate] |
|---|---|
| Formula | C32 H72.64 Cl Eu3 N8 Na O32.04 |
| Calculated formula | C32 H73.54 Cl Eu3 N8 Na O31.86 |
| Title of publication | Crystal structure and optical properties of a two-sited Eu^III^ compound: an Eu^III^ ion coordinated by two [Eu^III^(DOTA)]^{-^} complexes (DOTA is 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate) |
| Authors of publication | Thomsen, Maria Storm; Madsen, Anders Ø.; Sørensen, Thomas Just |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| a | 9.2252 ± 0.0018 Å |
| b | 16.937 ± 0.003 Å |
| c | 17.274 ± 0.004 Å |
| α | 96.37 ± 0.03° |
| β | 92.39 ± 0.03° |
| γ | 93.26 ± 0.03° |
| Cell volume | 2674.9 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1576 |
| Weighted residual factors for all reflections included in the refinement | 0.1707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266390 (current) | 2021-06-11 | cif/ hkl/ Adding structures of 2022391 via cif-deposit CGI script. |
2022391.cif 2022391.hkl |
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Users of the data should acknowledge the original authors of the
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