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Information card for entry 2021643
Preview
| Coordinates | 2021643.cif |
|---|---|
| Structure factors | 2021643.hkl |
| Original IUCr paper | HTML |
| Chemical name | {1,3-Bis[(diphenylphosphanyl)methyl]hexahydropyrimidin-2-yl-κ<i>N</i>^2^}(2,6-dimethylphenyl isocyanide-κ<i>C</i>)nickel(II) hexafluoridophosphate 0.70-hydrate |
|---|---|
| Formula | C39 H40.41 Cl F6 N3 Ni O0.7 P3 |
| Calculated formula | C39 H40.404 Cl F6 N3 Ni O0.702 P3 |
| Title of publication | Crystal structure and DFT analyses of a pentacoordinated PCP pincer nickel(II) complex |
| Authors of publication | Subramaniyan, Vasudevan; Kumar, Ashok; Govindaraj, Anbarasu; Mani, Ganesan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 9.7632 ± 0.0005 Å |
| b | 10.8846 ± 0.0005 Å |
| c | 18.5771 ± 0.0009 Å |
| α | 99.687 ± 0.001° |
| β | 91.504 ± 0.001° |
| γ | 93.472 ± 0.001° |
| Cell volume | 1941.11 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215393 (current) | 2019-05-22 | cif/ hkl/ Adding structures of 2021643 via cif-deposit CGI script. |
2021643.cif 2021643.hkl |
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Users of the data should acknowledge the original authors of the
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