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Information card for entry 1571503
Preview
| Coordinates | 1571503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ba3 Cl F14 K Zr2 |
|---|---|
| Calculated formula | Ba3 Cl F14 K Zr2 |
| Title of publication | KBa3M2F14Cl (M = Zr, Hf): novel short-wavelength metal mixed halides with largest second-harmonic generation responses contributed by mixed functional moieties |
| Authors of publication | Yan, Mei; Hu, Chun-Li; Tang, Ru-Ling; Yao, Wen-Dong; Liu, Wenlong; Guo, Sheng-Ping |
| Journal of publication | Chemical Science |
| Year of publication | 2024 |
| a | 5.7502 ± 0.0002 Å |
| b | 5.7502 ± 0.0002 Å |
| c | 10.2521 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 338.98 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 115 |
| Hermann-Mauguin space group symbol | P -4 m 2 |
| Hall space group symbol | P -4 -2 |
| Residual factor for all reflections | 0.0103 |
| Residual factor for significantly intense reflections | 0.0102 |
| Weighted residual factors for significantly intense reflections | 0.0236 |
| Weighted residual factors for all reflections included in the refinement | 0.0236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291418 (current) | 2024-05-01 | cif/ Adding structures of 1571503, 1571504 via cif-deposit CGI script. |
1571503.cif |
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