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Information card for entry 2231211
Preview
| Coordinates | 2231211.cif |
|---|---|
| Structure factors | 2231211.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic acid monohydrate |
|---|---|
| Formula | C23 H22 Co N8 O14 |
| Calculated formula | C23 H22 Co N8 O14 |
| SMILES | [Co]1234([n]5c(C(=O)O1)cccc5C(=O)O2)[n]1c(C(=O)O4)cccc1C(=O)O3.O=C(O)c1nc(ccc1)C(=O)O.Nc1n[nH]c(N)[nH+]1.O.[OH3+] |
| Title of publication | 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic acid monohydrate |
| Authors of publication | Yousuf, S.; Johnson, A. S.; Kazmi, S. A.; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1105 - m1106 |
| a | 8.0209 ± 0.0002 Å |
| b | 9.2028 ± 0.0002 Å |
| c | 18.7004 ± 0.0004 Å |
| α | 98.536 ± 0.001° |
| β | 96.721 ± 0.001° |
| γ | 100.515 ± 0.001° |
| Cell volume | 1327.33 ± 0.05 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| 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 |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231211.cif 2231211.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. |
2231211.cif 2231211.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231211.cif 2231211.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. | 2231211.cif 2231211.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231211.cif 2231211.hkl |
| 27124 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231211 via cif-deposit CGI script. |
2231211.cif |
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Users of the data should acknowledge the original authors of the
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