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Information card for entry 2108768
Preview
| Coordinates | 2108768.cif |
|---|---|
| Structure factors | 2108768.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[thiocyanatonickel(II)] |
|---|---|
| Formula | C34 H32 N8 Ni2 O8 S2 |
| Calculated formula | C34 H32 N8 Ni2 O8 S2 |
| SMILES | c1cccc2C=[N]3OCCO[N]4=Cc5c([O]6[Ni]34([n]12)(N=C=S)[O]1c2c(C=[N]3OCCO[N]4=Cc7cccc[n]7[Ni]6134N=C=S)cccc2OC)c(OC)ccc5 |
| Title of publication | A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis |
| Authors of publication | Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 168 - 181 |
| a | 9.9403 ± 0.0003 Å |
| b | 11.5796 ± 0.0003 Å |
| c | 16.0806 ± 0.0005 Å |
| α | 90° |
| β | 101.178 ± 0.001° |
| γ | 90° |
| Cell volume | 1815.84 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261791 (current) | 2021-02-05 | cif/ Updating files of 2108768, 2108769, 2108770 Original log message: Adding full bibliography for 2108768--2108770.cif. |
2108768.cif 2108768.hkl |
| 261304 | 2021-01-29 | cif/ hkl/ Adding structures of 2108768, 2108769, 2108770 via cif-deposit CGI script. |
2108768.cif 2108768.hkl |
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