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Information card for entry 2108769
Preview
| Coordinates | 2108769.cif |
|---|---|
| Structure factors | 2108769.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[azidonickel(II)] |
|---|---|
| Formula | C32 H32 N12 Ni2 O8 |
| Calculated formula | C32 H32 N12 Ni2 O8 |
| SMILES | c12cccc[n]2[Ni]234([N](=C1)OCCO[N]2=Cc1c([O]3[Ni]235([n]6c(cccc6)C=[N]2OCCO[N]3=Cc2c([O]45)c(OC)ccc2)N=N#N)c(OC)ccc1)N=N#N |
| 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 | 11.6387 ± 0.0004 Å |
| b | 10.0171 ± 0.0004 Å |
| c | 14.794 ± 0.0006 Å |
| α | 90° |
| β | 96.348 ± 0.002° |
| γ | 90° |
| Cell volume | 1714.2 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1587 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2108769.cif 2108769.hkl |
| 261304 | 2021-01-29 | cif/ hkl/ Adding structures of 2108768, 2108769, 2108770 via cif-deposit CGI script. |
2108769.cif 2108769.hkl |
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