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Information card for entry 7221149
Preview
| Coordinates | 7221149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H13 Cu N3 O6 |
|---|---|
| Calculated formula | C18 H13 Cu N3 O6 |
| SMILES | [Cu]12(OC(=O)c3[n]1cc(cc3)C(=O)[O-])[n]1ccccc1C(c1[n]2cccc1)(O)O |
| Title of publication | Water-induced phase transformation of a CuIIcoordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysis |
| Authors of publication | Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, M. Karmele; Barandika, Gotzone; Fidalgo-Marijuan, Arkaitz; Fernández de Luis, Roberto; Arriortua, María I. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 33 |
| Pages of publication | 6346 |
| a | 7.497 ± 0.0005 Å |
| b | 19.8283 ± 0.0016 Å |
| c | 23.844 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3544.5 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.1045 |
| Residual factor for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections | 0.0976 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Goodness-of-fit parameter for all reflections | 2.84 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.827 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7221149.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221149.cif |
| 171079 | 2015-12-09 | cif/ Updating files of 7221148, 7221149 Original log message: Adding full bibliography for 7221148--7221149.cif. |
7221149.cif |
| 141541 | 2015-07-10 | cif/ Adding structures of 7221148, 7221149 via cif-deposit CGI script. |
7221149.cif |
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