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Information card for entry 2236042
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| Coordinates | 2236042.cif |
|---|---|
| Structure factors | 2236042.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[2,6-bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine- κ<i>N</i>^2^]bis(selenocyanato-κ<i>N</i>)cobalt(II) |
|---|---|
| Formula | C20 H18 Co N16 O2 Se2 |
| Calculated formula | C20 H18 Co N16 O2 Se2 |
| SMILES | c1n(c[n](n1)[Co](N=C=[Se])([n]1cn(cn1)c1cccc(n1)n1cnnc1)(N=C=[Se])([OH2])[OH2])c1cccc(n1)n1cnnc1 |
| Title of publication | Diaquabis[2,6-bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine-κ<i>N</i>^2^]bis(selenocyanato-κ<i>N</i>)cobalt(II) |
| Authors of publication | Liu, Yuan-Yuan; Yang, Pan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1097 - m1098 |
| a | 17.546 ± 0.0016 Å |
| b | 7.2752 ± 0.0007 Å |
| c | 20.3148 ± 0.0019 Å |
| α | 90° |
| β | 95.691 ± 0.002° |
| γ | 90° |
| Cell volume | 2580.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (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 2/23/60. |
2236042.cif 2236042.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. |
2236042.cif 2236042.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236042.cif 2236042.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. | 2236042.cif 2236042.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236042.cif 2236042.hkl |
| 66131 | 2012-09-06 | cif/ Adding structures of 2236042 via cif-deposit CGI script. |
2236042.cif |
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Users of the data should acknowledge the original authors of the
structural data.