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Information card for entry 2232041
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| Coordinates | 2232041.cif |
|---|---|
| Structure factors | 2232041.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)cobalt(II) dihydrate |
|---|---|
| Formula | C12 H18 Co N4 O8 |
| Calculated formula | C12 H18 Co N4 O8 |
| SMILES | [Co]12(OC(=O)c3[n]2cc(nc3)C)(OC(=O)c2[n]1cc(nc2)C)([OH2])[OH2].O.O |
| Title of publication | Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)cobalt(II) dihydrate |
| Authors of publication | Shi, Qi-Ying; Zhang, Guo-Chun; Zhou, Chun-Sheng; Yang, Qi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1430 |
| a | 10.092 ± 0.003 Å |
| b | 13.588 ± 0.004 Å |
| c | 12.287 ± 0.004 Å |
| α | 90° |
| β | 102.961 ± 0.006° |
| γ | 90° |
| Cell volume | 1642 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (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 2/23/20. |
2232041.cif 2232041.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. |
2232041.cif 2232041.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232041.cif 2232041.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. | 2232041.cif 2232041.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232041.cif 2232041.hkl |
| 29330 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232041 via cif-deposit CGI script. |
2232041.cif |
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Users of the data should acknowledge the original authors of the
structural data.