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Information card for entry 7209328
Preview
| Coordinates | 7209328.cif |
|---|---|
| Structure factors | 7209328.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H8 N10 S2 Zn |
|---|---|
| Calculated formula | C12 H8 N10 S2 Zn |
| SMILES | [Zn]([n]1cnn2c1nccc2)([n]1cnn2c1nccc2)(N=C=S)N=C=S |
| Title of publication | Influence of Pseudohalide Ligands on the Structural Versatility and Properties of Novel Ternary Metal Complexes with 1,2,4-Triazolo[1,5-a]pyrimidine |
| Authors of publication | Ana B. Caballero; Antonio Rodríguez-Diéguez; Elisa Barea; Miguel Quirós; Juan M. Salas |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Pages of publication | 3038 - 3045 |
| a | 8.3561 ± 0.0008 Å |
| b | 9.8609 ± 0.0009 Å |
| c | 11.2066 ± 0.001 Å |
| α | 86.6056 ± 0.0014° |
| β | 71.833 ± 0.0013° |
| γ | 71.3906 ± 0.0013° |
| Cell volume | 830.67 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181859 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
7209328.cif 7209328.hkl |
| 180709 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7209328.cif 7209328.hkl |
| 180424 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/93. |
7209328.cif 7209328.hkl |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209328.cif 7209328.hkl |
| 82110 | 2013-04-23 | cif/ hkl/ Adding structures of 7209328 via cif-deposit CGI script. |
7209328.cif 7209328.hkl |
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Users of the data should acknowledge the original authors of the
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