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Information card for entry 2241387
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| Coordinates | 2241387.cif |
|---|---|
| Structure factors | 2241387.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2,5-dimethylpyrazine monosolvate |
|---|---|
| Formula | C20 H28 Co N8 O2 S2 |
| Calculated formula | C20 H28 Co N8 O2 S2 |
| SMILES | C(=N[Co]([OH2])([n]1cc(C)nc(c1)C)(N=C=S)([OH2])[n]1cc(C)nc(c1)C)=S.c1(C)ncc(C)nc1 |
| Title of publication | Crystal structure of diaquabis(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2,5-dimethylpyrazine monosolvate |
| Authors of publication | Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m242 - m243 |
| a | 8.3009 ± 0.0004 Å |
| b | 9.0466 ± 0.0005 Å |
| c | 10.42 ± 0.0006 Å |
| α | 96.64 ± 0.004° |
| β | 105.82 ± 0.004° |
| γ | 116.07 ± 0.004° |
| Cell volume | 650.68 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241387.cif 2241387.hkl |
| 171468 | 2015-12-13 | cif/ hkl/ Adding structures of 2241387 via cif-deposit CGI script. |
2241387.cif 2241387.hkl |
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Users of the data should acknowledge the original authors of the
structural data.