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Information card for entry 2227636
Preview
| Coordinates | 2227636.cif |
|---|---|
| Structure factors | 2227636.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis[4-(pyrazin-2-ylsulfanylmethyl-κ<i>N</i>^4^)benzoato]cobalt(II) |
|---|---|
| Formula | C24 H26 Co N4 O8 S2 |
| Calculated formula | C24 H26 Co N4 O8 S2 |
| SMILES | [Co]([OH2])([n]1cc(ncc1)SCc1ccc(cc1)C(=O)[O-])([n]1cc(ncc1)SCc1ccc(cc1)C(=O)[O-])([OH2])([OH2])[OH2] |
| Title of publication | Tetraaquabis[4-(pyrazin-2-ylsulfanylmethyl-κ<i>N</i>^4^)benzoato]cobalt(II) |
| Authors of publication | Li, Fu-An |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1323 |
| a | 14.6561 ± 0.0011 Å |
| b | 11.0666 ± 0.0008 Å |
| c | 7.9973 ± 0.0006 Å |
| α | 90° |
| β | 90.64 ± 0.001° |
| γ | 90° |
| Cell volume | 1297.03 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76. |
2227636.cif 2227636.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227636.cif 2227636.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227636.cif 2227636.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. | 2227636.cif 2227636.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227636.cif 2227636.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227636.cif 2227636.hkl |
| 4673 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227636 via cif-deposit CGI script. |
2227636.cif |
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Users of the data should acknowledge the original authors of the
structural data.