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Information card for entry 2019816
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| Coordinates | 2019816.cif |
|---|---|
| Structure factors | 2019816.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua[bis(pyridin-2-ylcarbonyl)amidato]cyanidocopper(II) |
|---|---|
| Formula | C13 H10 Cu N4 O3 |
| Calculated formula | C13 H10 Cu N4 O3 |
| SMILES | [Cu]12([OH2])(C#N)[n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1 |
| Title of publication | Structural and spectropscopic studies of a three-dimensional hydrogen-bonded copper(II) complex: aqua[bis(pyridin-2-ylcarbonyl)amidato]cyanidocopper(II) |
| Authors of publication | Wang, Jiang-Yun |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 165 |
| a | 7.3171 ± 0.0013 Å |
| b | 9.8692 ± 0.0018 Å |
| c | 10.2416 ± 0.0018 Å |
| α | 68.401 ± 0.003° |
| β | 84.964 ± 0.003° |
| γ | 70.617 ± 0.003° |
| Cell volume | 648.2 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294.15 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019816.cif 2019816.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019816.cif 2019816.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019816.cif 2019816.hkl |
| 130231 | 2015-01-31 | cif/ hkl/ Adding structures of 2019816 via cif-deposit CGI script. |
2019816.cif 2019816.hkl |
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