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Information card for entry 2235063
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| Coordinates | 2235063.cif |
|---|---|
| Structure factors | 2235063.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua[6-carboxylato-<i>N</i>'-(pyridin-2-ylmethylidene)pyridine-2- carbohydrazidato]copper(II) trihydrate |
|---|---|
| Formula | C13 H16 Cu N4 O7 |
| Calculated formula | C13 H16 Cu N4 O7 |
| SMILES | [Cu]123([n]4c(cccc4C(=O)O3)C(=O)N1N=Cc1[n]2cccc1)[OH2].O.O.O |
| Title of publication | Aqua[6-carboxylato-<i>N</i>'-(pyridin-2-ylmethylidene)pyridine-2-carbohydrazidato]copper(II) trihydrate |
| Authors of publication | Huang, Yu-Min; Wu, Wen-Shi; Wang, Xin-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m783 |
| a | 7.1646 ± 0.0016 Å |
| b | 9.369 ± 0.002 Å |
| c | 12.647 ± 0.003 Å |
| α | 75.313 ± 0.004° |
| β | 78.864 ± 0.004° |
| γ | 74.155 ± 0.004° |
| Cell volume | 783 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0336 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235063.cif 2235063.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235063.cif 2235063.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235063.cif 2235063.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. | 2235063.cif 2235063.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235063.cif 2235063.hkl |
| 61711 | 2012-07-05 | cif/ Adding structures of 2235063 via cif-deposit CGI script. |
2235063.cif |
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Users of the data should acknowledge the original authors of the
structural data.