Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019042
Preview
| Coordinates | 2019042.cif |
|---|---|
| Structure factors | 2019042.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetranitratobis{μ-5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione}zinc(II) |
|---|---|
| Formula | C28 H24 N12 O14 S2 Zn2 |
| Calculated formula | C28 H24 N12 O14 S2 Zn2 |
| SMILES | c1cc2cc[n]1[Zn]1([n]3ccc(C4=NN(CCc5cc[n]([Zn]6([n]7ccc(C8=NN(CC2)C(=S)O8)cc7)(ON(=O)=[O]6)ON(=O)=O)cc5)C(=S)O4)cc3)(ON(=[O]1)=O)ON(=O)=O |
| Title of publication | Zn^II^ and Cu^II^ complexes generated from 5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
| Authors of publication | Zhao, Hang-Ju; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 716 - 720 |
| a | 7.8239 ± 0.0017 Å |
| b | 11.033 ± 0.002 Å |
| c | 21.677 ± 0.004 Å |
| α | 90° |
| β | 98.125 ± 0.004° |
| γ | 90° |
| Cell volume | 1852.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0793 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019042.cif 2019042.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019042.cif 2019042.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019042.cif 2019042.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019042.cif 2019042.hkl |
| 87455 | 2013-08-27 | cif/ Adding structures of 2019042, 2019043 via cif-deposit CGI script. |
2019042.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.