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Information card for entry 2106623
Preview
| Coordinates | 2106623.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | F5 H12 N3 O2 W |
|---|---|
| Calculated formula | F7 H12 N3 W |
| SMILES | [W](F)(F)(F)(F)(F)F.[F-].[NH4+].[NH4+].[NH4+] |
| Title of publication | Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder |
| Authors of publication | Udovenko, Anatoly; Laptash, Natalia |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 478 - 483 |
| a | 11.9635 ± 0.0007 Å |
| b | 11.9635 ± 0.0007 Å |
| c | 11.9635 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1712.28 ± 0.17 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189062 (current) | 2016-12-12 | cif/2/10 (antanas@echidna.ibt.lt) Marking attached hydrogen atoms. |
2106623.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2106623.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2106623.cif |
| 152530 | 2015-07-25 | cif/ hkl/ Adding structures of 2106623, 2106624 via cif-deposit CGI script. |
2106623.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.