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Information card for entry 2019139
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| Coordinates | 2019139.cif |
|---|---|
| Structure factors | 2019139.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Hexaaquadichlorido)neodymium(III) chloride |
|---|---|
| Formula | Cl3 H12 Nd O6 |
| Calculated formula | Cl3 H12 Nd O6 |
| SMILES | Cl[Nd]([OH2])([OH2])([OH2])(Cl)([OH2])([OH2])[OH2].[Cl-] |
| Title of publication | Structural reinvestigation of the photoluminescent complex [NdCl~2~(H~2~O)~6~]Cl |
| Authors of publication | Hsieh, Kuan-Ying; Bendeif, El-Eulmi; Pillet, Sebastien; Doudouh, Abdelatif; Schaniel, Dominik; Woike, Theo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1002 - 1005 |
| a | 7.985 ± 0.0003 Å |
| b | 6.5561 ± 0.0002 Å |
| c | 9.6727 ± 0.0004 Å |
| α | 90° |
| β | 93.655 ± 0.004° |
| γ | 90° |
| Cell volume | 505.34 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0171 |
| Residual factor for significantly intense reflections | 0.0156 |
| Weighted residual factors for significantly intense reflections | 0.0296 |
| Weighted residual factors for all reflections included in the refinement | 0.0302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91. |
2019139.cif 2019139.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019139.cif 2019139.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019139.cif 2019139.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019139.cif 2019139.hkl |
| 88660 | 2013-10-02 | cif/ Adding structures of 2019139 via cif-deposit CGI script. |
2019139.cif |
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Users of the data should acknowledge the original authors of the
structural data.