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Information card for entry 2022369
Preview
| Coordinates | 2022369.cif |
|---|---|
| Structure factors | 2022369.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ~2~-chlorido-1:2κ^2^<i>Cl</i>;2:3κ^2^<i>Cl</i>-tetrakis[μ~2~-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2κ^2^<i>N</i>^4^:<i>N</i>^3^;1(η^2^),κ<i>N</i>^4^:2κ<i>N</i>^3^;2:3κ^2^<i>N</i>^3^:<i>N</i>^4^;2κ<i>N</i>^3^:3(η^2^),κ<i>N</i>^4^-dicopper(I)iron(II) tetrachloridoferrate(II) |
|---|---|
| Formula | C20 H28 Cl6 Cu2 Fe2 N12 S8 |
| Calculated formula | C20 H28 Cl6 Cu2 Fe2 N12 S8 |
| Title of publication | Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~] |
| Authors of publication | Slyvka, Yurii; Kinzhybalo, Vasyl; Shyyka, Olga; Mys'kiv, Marian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 249 - 256 |
| a | 17.65 ± 0.005 Å |
| b | 10.686 ± 0.004 Å |
| c | 21.107 ± 0.006 Å |
| α | 90° |
| β | 90.15 ± 0.03° |
| γ | 90° |
| Cell volume | 3981 ± 2 Å3 |
| Cell temperature | 99.98 ± 0.1 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0555 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| 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 |
|---|---|---|---|
| 266204 (current) | 2021-06-06 | cif/ Updating files of 2022368, 2022369 Original log message: Adding full bibliography for 2022368--2022369.cif. |
2022369.cif 2022369.hkl |
| 264612 | 2021-04-28 | cif/ hkl/ Adding structures of 2022368, 2022369 via cif-deposit CGI script. |
2022369.cif 2022369.hkl |
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