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Information card for entry 2300672
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| Coordinates | 2300672.cif |
|---|---|
| Structure factors | 2300672.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 D12 N4 |
|---|---|
| Calculated formula | C6 D12 N4 |
| Title of publication | High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar |
| Authors of publication | McMonagle, Charles J.; Allan, David R.; Warren, Mark R.; Kamenev, Konstantin V.; Turner, Gemma F.; Moggach, Stephen A. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2020 |
| Journal volume | 53 |
| Journal issue | 6 |
| Pages of publication | 1519 - 1523 |
| a | 7.0195 ± 0.0001 Å |
| b | 7.0195 ± 0.0001 Å |
| c | 7.0195 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 345.874 ± 0.009 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 217 |
| Hermann-Mauguin space group symbol | I -4 3 m |
| Hall space group symbol | I -4 2 3 |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.325 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259638 (current) | 2020-12-07 | cif/ Updating files of 2300672 Original log message: Adding full bibliography for 2300672.cif. |
2300672.cif 2300672.hkl |
| 259162 | 2020-11-18 | cif/ hkl/ Adding structures of 2300672 via cif-deposit CGI script. |
2300672.cif 2300672.hkl |
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Users of the data should acknowledge the original authors of the
structural data.