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Information card for entry 2019158
Preview
| Coordinates | 2019158.cif |
|---|---|
| Structure factors | 2019158.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Bis(3,5-di-tert-butylpyrazol-1-yl)dithioacetato]chloridozinc(II) |
|---|---|
| Formula | C24 H39 Cl N4 S2 Zn |
| Calculated formula | C24 H39 Cl N4 S2 Zn |
| SMILES | [Zn]12(SC(=S)C(n3c(cc([n]23)C(C)(C)C)C(C)(C)C)n2[n]1c(cc2C(C)(C)C)C(C)(C)C)Cl |
| Title of publication | Heteroscorpionate complexes based on bis(3,5-di-<i>tert</i>-butylpyrazol-1-yl)dithioacetate |
| Authors of publication | Tampier, Stefan; Burzlaff, Nicolai |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 981 - 985 |
| a | 14.2713 ± 0.0019 Å |
| b | 11.9298 ± 0.0017 Å |
| c | 16.8543 ± 0.0012 Å |
| α | 90° |
| β | 104.919 ± 0.008° |
| γ | 90° |
| Cell volume | 2772.8 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (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 2/01/91. |
2019158.cif 2019158.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019158.cif 2019158.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019158.cif 2019158.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019158.cif 2019158.hkl |
| 88742 | 2013-10-02 | cif/ Adding structures of 2019158, 2019159 via cif-deposit CGI script. |
2019158.cif |
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Users of the data should acknowledge the original authors of the
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