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Information card for entry 2232063
Preview
| Coordinates | 2232063.cif |
|---|---|
| Structure factors | 2232063.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole- κ<i>N</i>^3^]diaquacobalt(II) bis(3-carboxy-5-nitrobenzoate) |
|---|---|
| Formula | C40 H32 Co N14 O14 |
| Calculated formula | C40 H32 Co N14 O14 |
| SMILES | [Co]12([OH2])([OH2])([n]3ccccc3c3[n]1nc(n3N)c1ncccc1)[n]1ccccc1c1[n]2nc(n1N)c1ncccc1.O=C(O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=C([O-])c1cc(cc(N(=O)=O)c1)C(=O)O |
| Title of publication | <i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^]diaquacobalt(II) bis(3-carboxy-5-nitrobenzoate) |
| Authors of publication | Wang, Xi; Shao, Chun-Fu; Li, Cheng-Peng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1344 - m1345 |
| a | 7.589 ± 0.003 Å |
| b | 16.104 ± 0.006 Å |
| c | 18.256 ± 0.006 Å |
| α | 74.739 ± 0.006° |
| β | 86.435 ± 0.006° |
| γ | 88.619 ± 0.006° |
| Cell volume | 2148.2 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2232063.cif 2232063.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. |
2232063.cif 2232063.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232063.cif 2232063.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. | 2232063.cif 2232063.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232063.cif 2232063.hkl |
| 29356 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232063 via cif-deposit CGI script. |
2232063.cif |
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