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Information card for entry 1550079
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| Coordinates | 1550079.cif |
|---|---|
| Structure factors | 1550079.hkl |
| Original IUCr paper | HTML |
| Common name | Samarium(III) DAPSC nitrate tetrahydrate |
|---|---|
| Chemical name | Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate |
| Formula | C11 H23 N10 O15 Sm |
| Calculated formula | C11 H23 N10 O15 Sm |
| SMILES | [Sm]1234([O]=C(N)N[N]2=C(C)c2[n]3c(ccc2)C(=[N]4NC(=[O]1)N)C)([OH2])([OH2])([OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-] |
| Title of publication | Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate |
| Authors of publication | Gioia, Michael; Crundwell, Guy; Westcott, Barry L. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | x181454 |
| a | 10.0164 ± 0.0005 Å |
| b | 22.7494 ± 0.0003 Å |
| c | 15.0848 ± 0.0008 Å |
| α | 90° |
| β | 138.151 ± 0.01° |
| γ | 90° |
| Cell volume | 2293.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211571 (current) | 2018-10-20 | cif/ hkl/ Adding structures of 1550079 via cif-deposit CGI script. |
1550079.cif 1550079.hkl |
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Users of the data should acknowledge the original authors of the
structural data.