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Information card for entry 2242886
Preview
| Coordinates | 2242886.cif |
|---|---|
| Structure factors | 2242886.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-hydroxido-bis[triaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')scandium(III)] dichloride |
|---|---|
| Formula | Cl2 H14 N2 O14 Sc2 |
| Calculated formula | Cl2 H14 N2 O14 Sc2 |
| SMILES | [Sc]12([OH2])([OH2])([OH2])([O]=N(=O)O1)[OH][Sc]1([OH2])([OH]2)([OH2])([OH2])[O]=N(=O)O1.[Cl-].[Cl-] |
| Title of publication | Crystal structure of hydroxy scandium nitrate chloride |
| Authors of publication | Sears, Jeremiah; Cramer, Roger; Boyle, Timothy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 540 - 542 |
| a | 6.7221 ± 0.0003 Å |
| b | 7.6279 ± 0.0004 Å |
| c | 8.5181 ± 0.0004 Å |
| α | 100.904 ± 0.002° |
| β | 110.125 ± 0.002° |
| γ | 102.329 ± 0.002° |
| Cell volume | 383.87 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.0559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214466 (current) | 2019-04-03 | cif/ hkl/ Adding structures of 2242886 via cif-deposit CGI script. |
2242886.cif 2242886.hkl |
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Users of the data should acknowledge the original authors of the
structural data.