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Information card for entry 2108906
Preview
| Coordinates | 2108906.cif |
|---|---|
| Structure factors | 2108906.hkl |
| Original IUCr paper | HTML |
| Formula | C31 H22 Cl4 Ni P S4 |
|---|---|
| Calculated formula | C31 H22 Cl4 Ni P S4 |
| Title of publication | Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate) |
| Authors of publication | Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 919 - 929 |
| a | 13.3785 ± 0.0001 Å |
| b | 14.4463 ± 0.0002 Å |
| c | 15.9474 ± 0.0002 Å |
| α | 90° |
| β | 93.364 ± 0.001° |
| γ | 90° |
| Cell volume | 3076.84 ± 0.06 Å3 |
| Cell temperature | 15 ± 2 K |
| Ambient diffraction temperature | 15 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.30996 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271665 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2108904, 2108905, 2108906 via cif-deposit CGI script. |
2108906.cif 2108906.hkl |
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Users of the data should acknowledge the original authors of the
structural data.