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Information card for entry 2231686
Preview
| Coordinates | 2231686.cif |
|---|---|
| Structure factors | 2231686.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4- carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^]cobalt(II) |
|---|---|
| Formula | C20 H16 Co N6 O10 |
| Calculated formula | C20 H16 Co N6 O10 |
| SMILES | [Co]12([n]3c(C(=O)O1)c(C(=O)O)[nH]c3c1cccnc1)([n]1c(C(=O)O2)c(C(=O)O)[nH]c1c1cccnc1)([OH2])[OH2] |
| Title of publication | <i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^]cobalt(II) |
| Authors of publication | Zhan, Qing-Guang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1186 |
| a | 7.024 ± 0.0009 Å |
| b | 8.877 ± 0.0012 Å |
| c | 9.324 ± 0.0012 Å |
| α | 81.598 ± 0.002° |
| β | 83.29 ± 0.002° |
| γ | 67.755 ± 0.002° |
| Cell volume | 531.12 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231686.cif 2231686.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. |
2231686.cif 2231686.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231686.cif 2231686.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. | 2231686.cif 2231686.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231686.cif 2231686.hkl |
| 27817 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231686 via cif-deposit CGI script. |
2231686.cif |
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Users of the data should acknowledge the original authors of the
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