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Information card for entry 2021700
Preview
| Coordinates | 2021700.cif |
|---|---|
| Structure factors | 2021700.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^;κ^2^<i>N</i>^5^:<i>N</i>^1^-bis{[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazine-κ<i>N</i>^2^](nitrato-κ^2^<i>O</i>,<i>O</i>')lead(II)} |
|---|---|
| Formula | C68 H40 N24 O14 Pb2 |
| Calculated formula | C68 H40 N24 O14 Pb2 |
| SMILES | [Pb]1234([O]=N(O1)=O)([n]1ccccc1c1[n]2nc(c(n1)c1occc1)c1occc1)([n]1ccccc1c1[n]3nc(c(n1)c1occc1)c1occc1)[N]#CN=C=N[Pb]123([O]=N(O1)=O)([n]1ccccc1c1[n]2nc(c(n1)c1occc1)c1occc1)([n]1ccccc1c1[n]3nc(c(n1)c1occc1)c1occc1)[N]#CN=C=N4 |
| Title of publication | Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand |
| Authors of publication | Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 10.5123 ± 0.0008 Å |
| b | 12.2682 ± 0.0008 Å |
| c | 15.6379 ± 0.001 Å |
| α | 66.834 ± 0.005° |
| β | 80.26 ± 0.006° |
| γ | 67.514 ± 0.005° |
| Cell volume | 1712.8 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0557 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216788 (current) | 2019-07-06 | cif/ hkl/ Adding structures of 2021698, 2021699, 2021700 via cif-deposit CGI script. |
2021700.cif 2021700.hkl |
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