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Information card for entry 1572231
Preview
| Coordinates | 1572231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | H2 O |
|---|---|
| Calculated formula | H1.99998 O1.00002 |
| Title of publication | Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data. |
| Authors of publication | Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof |
| Journal of publication | IUCrJ |
| Year of publication | 2024 |
| Journal volume | 11 |
| Journal issue | 5 |
| a | 4.3815 ± 0.0013 Å |
| b | 4.3815 ± 0.0013 Å |
| c | 7.183 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 119.42 ± 0.08 Å3 |
| Cell temperature | 81.15 K |
| Ambient diffraction temperature | 81.15 K |
| Number of distinct elements | 2 |
| Space group number | 194 |
| Hermann-Mauguin space group symbol | P 63/m m c |
| Hall space group symbol | -P 6c 2c |
| Residual factor for all reflections | 0.1288 |
| Residual factor for significantly intense reflections | 0.1143 |
| Weighted residual factors for significantly intense reflections | 0.3363 |
| Weighted residual factors for all reflections included in the refinement | 0.3491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3836 |
| Diffraction radiation wavelength | 0.0251 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293634 (current) | 2024-08-02 | cif/ Adding structures of 1572227, 1572228, 1572229, 1572230, 1572231, 1572232, 1572233, 1572234, 1572235 via cif-deposit CGI script. |
1572231.cif |
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Users of the data should acknowledge the original authors of the
structural data.