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Information card for entry 2234545
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| Coordinates | 2234545.cif |
|---|---|
| Structure factors | 2234545.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-acetylpyridine-κ<i>N</i>)diaquabis(selenocyanato-κ<i>N</i>)cobalt(II) |
|---|---|
| Formula | C16 H18 Co N4 O4 Se2 |
| Calculated formula | C16 H18 Co N4 O4 Se2 |
| SMILES | C(=N[Co]([OH2])([n]1cc(ccc1)C(=O)C)(N=C=[Se])([OH2])[n]1cc(ccc1)C(=O)C)=[Se] |
| Title of publication | Bis(3-acetylpyridine-κ<i>N</i>)diaquabis(selenocyanato-κ<i>N</i>)cobalt(II) |
| Authors of publication | Werner, Julia; Boeckmann, Jan; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m703 |
| a | 19.1098 ± 0.0006 Å |
| b | 9.0064 ± 0.0004 Å |
| c | 14.9734 ± 0.0005 Å |
| α | 90° |
| β | 128.203 ± 0.002° |
| γ | 90° |
| Cell volume | 2025.13 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 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 2/23/45. |
2234545.cif 2234545.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. |
2234545.cif 2234545.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234545.cif 2234545.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234545.cif 2234545.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234545.cif 2234545.hkl |
| 60013 | 2012-06-14 | cif/ Adding structures of 2234545 via cif-deposit CGI script. |
2234545.cif |
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Users of the data should acknowledge the original authors of the
structural data.