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Information card for entry 2019987
Preview
| Coordinates | 2019987.cif |
|---|---|
| Structure factors | 2019987.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3-Amino-4-carboxybenzene-1-sulfonato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) 3-amino-4-carboxybenzene-1-sulfonate monohydrate |
|---|---|
| Formula | C38 H30 Cu N6 O11 S2 |
| Calculated formula | C38 H30 Cu N6 O11 S2 |
| SMILES | c1ccc2c3c4c(cc2)ccc[n]4[Cu]2([n]13)([n]1cccc3c1c1c(cc3)ccc[n]21)OS(=O)(=O)c1cc(c(cc1)C(=O)O)N.c1(c(cc(cc1)S(=O)(=O)[O-])N)C(=O)O.O |
| Title of publication | Synthesis, structure and characterization of two copper(II) supramolecular coordination polymers based on a multifunctional ligand 2-amino-4-sulfobenzoic acid |
| Authors of publication | Wei, Yan; Zhang, Lei; Wang, Meng-Jie; Chen, Si-Chun; Wang, Zi-Hao; Zhang, Kou-Lin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 11.7178 ± 0.0014 Å |
| b | 8.2765 ± 0.0009 Å |
| c | 37.404 ± 0.004 Å |
| α | 90° |
| β | 99.806 ± 0.005° |
| γ | 90° |
| Cell volume | 3574.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019987.cif 2019987.hkl |
| 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. |
2019987.cif 2019987.hkl |
| 139274 | 2015-06-17 | cif/ hkl/ Adding structures of 2019987, 2019988 via cif-deposit CGI script. |
2019987.cif 2019987.hkl |
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