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Information card for entry 7219327
Preview
| Coordinates | 7219327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 Cu N2 O8 |
|---|---|
| Calculated formula | C12 H10 Cu N2 O8 |
| SMILES | [Cu]12([n]3c(c4[n]c(ccc4O1)C(=O)O)c(O)ccc3C(=O)O2)([OH2])[OH2] |
| Title of publication | In situ generation of functionality in a reactive binicotinic-acid-based ligand for the design of multi-functional copper(ii) complexes: syntheses, structures and properties |
| Authors of publication | Deng, Dongsheng; Guo, Hui; Kang, Guohui; Ma, Lufang; He, Xu; Ji, Baoming |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1871 |
| a | 4.785 ± 0.007 Å |
| b | 9.33 ± 0.014 Å |
| c | 14.53 ± 0.02 Å |
| α | 89.807 ± 0.016° |
| β | 81.067 ± 0.016° |
| γ | 77.496 ± 0.016° |
| Cell volume | 625.3 ± 1.6 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 | 0.0324 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180524 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93. |
7219327.cif |
| 133233 | 2015-03-06 | cif/ Updating files of 7219323, 7219324, 7219325, 7219326, 7219327 Original log message: Adding full bibliography for 7219323--7219327.cif. |
7219327.cif |
| 129704 | 2015-01-17 | cif/ Adding structures of 7219323, 7219324, 7219325, 7219326, 7219327 via cif-deposit CGI script. |
7219327.cif |
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Users of the data should acknowledge the original authors of the
structural data.