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Information card for entry 2239612
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| Coordinates | 2239612.cif |
|---|---|
| Structure factors | 2239612.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(nicotinamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>S</i>)cobalt(II) |
|---|---|
| Formula | C14 H16 Co N6 O4 S2 |
| Calculated formula | C14 H16 Co N6 O4 S2 |
| SMILES | C(=N[Co]([n]1cc(ccc1)C(=O)N)([OH2])(N=C=S)([n]1cc(ccc1)C(=O)N)[OH2])=S |
| Title of publication | Diaquabis(nicotinamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>S</i>)cobalt(II) |
| Authors of publication | Pandey, Deepanjali; Narvi, Shahid S.; Chaudhuri, Siddhartha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | m236 |
| a | 7.5475 ± 0.0019 Å |
| b | 8.054 ± 0.002 Å |
| c | 8.932 ± 0.002 Å |
| α | 73.347 ± 0.004° |
| β | 70.067 ± 0.004° |
| γ | 66.559 ± 0.004° |
| Cell volume | 461.07 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239612.cif 2239612.hkl |
| 181315 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/96. |
2239612.cif 2239612.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239612.cif 2239612.hkl |
| 115029 | 2014-06-02 | cif/ hkl/ Adding structures of 2239612 via cif-deposit CGI script. |
2239612.cif 2239612.hkl |
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Users of the data should acknowledge the original authors of the
structural data.