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Information card for entry 1567974
Preview
| Coordinates | 1567974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H10 Br Cu2 N3 |
|---|---|
| Calculated formula | C6 H10 Br Cu2 N3 |
| Title of publication | Rational regulation of acetylene adsorption and separation for ultra-microporous copper-1,2,4-triazolate frameworks by halogen hydrogen bonds |
| Authors of publication | Li, Haipeng; Dou, Zhao-Di; Xiao, Yi; Fan, Guan-Jiang; Pan, Dong-Chen; Hu, Mancheng; Zhai, Quan-Guo |
| Journal of publication | Nanoscale |
| Year of publication | 2022 |
| a | 16.3337 ± 0.0003 Å |
| b | 16.3337 ± 0.0003 Å |
| c | 20.1543 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5376.96 ± 0.19 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279276 (current) | 2022-11-15 | cif/ Adding structures of 1567974, 1567975, 1567976, 1567977 via cif-deposit CGI script. |
1567974.cif |
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Users of the data should acknowledge the original authors of the
structural data.