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Information card for entry 2229722
Preview
| Coordinates | 2229722.cif |
|---|---|
| Structure factors | 2229722.hkl |
| Original IUCr paper | HTML |
| Common name | 3,5-Diamino-1,2‒4 triazolium-bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate |
|---|---|
| Chemical name | 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate |
| Formula | C16 H19 Cu N7 O11 |
| Calculated formula | C16 H19 Cu N7 O11 |
| SMILES | [Cu]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=[O]2)O.[nH]1c(n[nH+]c1N)N.O.O.O |
| Title of publication | 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate |
| Authors of publication | Yousuf, S.; Johnson, A. S.; Kazmi, S. A.; Offiong, O. E.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m509 - m510 |
| a | 11.3091 ± 0.0002 Å |
| b | 14.9442 ± 0.0003 Å |
| c | 24.6045 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4158.29 ± 0.14 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181218 (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 2/22/97. |
2229722.cif 2229722.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. |
2229722.cif 2229722.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229722.cif 2229722.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. | 2229722.cif 2229722.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229722.cif 2229722.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229722.cif 2229722.hkl |
| 19189 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229722 via cif-deposit CGI script. |
2229722.cif |
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Users of the data should acknowledge the original authors of the
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