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Information card for entry 2300757
Preview
| Coordinates | 2300757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H48 F12 Hg P6 |
|---|---|
| Calculated formula | C52 H48 F12 Hg P6 |
| Title of publication | The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2 |
| Authors of publication | Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2025 |
| Journal volume | 58 |
| Journal issue | 2 |
| a | 9.9613 ± 0.0001 Å |
| b | 11.6741 ± 0.0002 Å |
| c | 11.9272 ± 0.0002 Å |
| α | 102.495 ± 0.001° |
| β | 107.125 ± 0.001° |
| γ | 96.849 ± 0.001° |
| Cell volume | 1268.99 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298345 (current) | 2025-03-08 | cif/ Adding structures of 2300757, 2300758 via cif-deposit CGI script. |
2300757.cif |
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Users of the data should acknowledge the original authors of the
structural data.