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Information card for entry 2109100
Preview
| Coordinates | 2109100.cif |
|---|---|
| Structure factors | 2109100.hkl |
| Original paper (by DOI) | HTML |
| Formula | H5 Nd O8 Se2 |
|---|---|
| Calculated formula | H5 Nd O8 Se2 |
| Title of publication | Polytypism of Ln(SeO<sub>3</sub>)(HSeO<sub>3</sub>)·2H<sub>2</sub>O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO<sub>3</sub>)(HSeO<sub>3</sub>)·2H<sub>2</sub>O, DFT calculations and order/disorder description. |
| Authors of publication | Murtazoev, Alisher F.; Berdonosov, Peter S.; Aksenov, Sergey M.; Kuznetsov, Alexey N.; Dolgikh, Valery A.; Nelyubina, Yulia V.; Merlino, Stefano |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 2 |
| Pages of publication | 176 - 183 |
| a | 7.0815 ± 0.0002 Å |
| b | 6.6996 ± 0.0002 Å |
| c | 16.7734 ± 0.0005 Å |
| α | 90° |
| β | 101.256 ± 0.0013° |
| γ | 90° |
| Cell volume | 780.48 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for significantly intense reflections | 1.52 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.55 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282433 (current) | 2023-04-05 | cif/ Updating files of 2109100 Original log message: Adding full bibliography for 2109100.cif. |
2109100.cif 2109100.hkl |
| 281928 | 2023-03-17 | cif/ hkl/ Adding structures of 2109100 via cif-deposit CGI script. |
2109100.cif 2109100.hkl |
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Users of the data should acknowledge the original authors of the
structural data.