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Information card for entry 2022217
Preview
| Coordinates | 2022217.cif |
|---|---|
| Structure factors | 2022217.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetra-<i>n</i>-butylammonium bis[6,6'-bis(tetrazol-1-id-5-yl)-2,2'-bipyridine]iron(III) methanol hemisolvate dihydrate |
|---|---|
| Formula | C40.5 H54 Fe N21 O2.5 |
| Calculated formula | C40.5 H54 Fe N21 O2.5 |
| Title of publication | A rare octacoordinated mononuclear iron(III) spin-crossover compound: synthesis, crystal structure and magnetic properties |
| Authors of publication | Hao, Xiaoyun; Cao, Tong; Dou, Yong; Yang, Lu; Zhou, Zhen; Zhang, Daopeng; Hao, Hongguo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| a | 12.5006 ± 0.001 Å |
| b | 12.7609 ± 0.001 Å |
| c | 15.0775 ± 0.0016 Å |
| α | 84.538 ± 0.008° |
| β | 86.265 ± 0.007° |
| γ | 85.919 ± 0.007° |
| Cell volume | 2384 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254857 (current) | 2020-08-06 | cif/ hkl/ Adding structures of 2022217 via cif-deposit CGI script. |
2022217.cif 2022217.hkl |
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Users of the data should acknowledge the original authors of the
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