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Information card for entry 2021992
Preview
| Coordinates | 2021992.cif |
|---|---|
| Structure factors | 2021992.hkl |
| Original IUCr paper | HTML |
| Formula | C4 H19 Cl3 Co N4 O1.5 |
|---|---|
| Calculated formula | C4 H19 Cl3 Co N4 O1.5 |
| SMILES | [Co]12(Cl)(Cl)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].O.O |
| Title of publication | Serendipity: Werner's argument that the `two-only forms' (green and violet) of [CoCl~2~(en)~2~]^+^ salts demanded his octahedral model was correct. True? |
| Authors of publication | Bernal, Ivan; Lalancette, Roger A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 8.7163 ± 0.0003 Å |
| b | 11.1146 ± 0.0004 Å |
| c | 14.0703 ± 0.0005 Å |
| α | 105.54 ± 0.002° |
| β | 94.63 ± 0.002° |
| γ | 108.581 ± 0.002° |
| Cell volume | 1224.06 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2021992.cif 2021992.hkl |
| 248486 | 2020-02-27 | cif/ hkl/ Adding structures of 2021992 via cif-deposit CGI script. |
2021992.cif 2021992.hkl |
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Users of the data should acknowledge the original authors of the
structural data.