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Information card for entry 4509918
Preview
| Coordinates | 4509918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Br2 N6 Zn |
|---|---|
| Calculated formula | C16 H14 Br2 N6 Zn |
| SMILES | Br[Zn](Br)([n]1cn(c2ccccc2)cn1)[n]1cn(c2ccccc2)cn1 |
| Title of publication | Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation |
| Authors of publication | Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 477 |
| a | 16.039 ± 0.002 Å |
| b | 23.007 ± 0.003 Å |
| c | 20.128 ± 0.003 Å |
| α | 90° |
| β | 96.51 ± 0.002° |
| γ | 90° |
| Cell volume | 7379.5 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179635 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509918.cif |
| 104130 | 2014-03-10 | cif/ Adding structures of 4509917, 4509918, 4509919, 4509920, 4509921, 4509922, 4509923, 4509924 via cif-deposit CGI script. |
4509918.cif |
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Users of the data should acknowledge the original authors of the
structural data.