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Information card for entry 2108977
Preview
| Coordinates | 2108977.cif |
|---|---|
| Structure factors | 2108977.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8.25 H25.5 Br1.5 Fe0.75 N4.5 O0.75 |
|---|---|
| Calculated formula | C8.25015 H25.4988 Br1.5 Fe0.75 N4.5 O0.75 |
| Title of publication | Preliminary observations of the interplay of radiation damage with spin crossover |
| Authors of publication | Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 Part 1 |
| a | 7.3806 ± 0.0002 Å |
| b | 7.3806 ± 0.0002 Å |
| c | 31.5783 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1489.71 ± 0.09 Å3 |
| Cell temperature | 257 ± 2 K |
| Ambient diffraction temperature | 257 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 166 |
| Hermann-Mauguin space group symbol | R -3 m :H |
| Hall space group symbol | -R 3 2" |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.78405 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275678 (current) | 2022-05-28 | cif/ hkl/ Adding structures of 2108977, 2108978, 2108979 via cif-deposit CGI script. |
2108977.cif 2108977.hkl |
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