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Information card for entry 2240690
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| Coordinates | 2240690.cif |
|---|---|
| Structure factors | 2240690.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-\ μ-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-\ κ^2^<i>O</i>:<i>O</i>'] dihydrate] |
|---|---|
| Formula | C20 H28 Cu N6 O9 |
| Calculated formula | C20 H28 Cu N6 O9 |
| SMILES | C(=O)(CCNC(=O)c1ccc(C(=O)NCCC(=O)[O-])cc1)O[Cu]([n]1cc[nH]c1)([OH2])([n]1cc[nH]c1)OC(=O)CCNC(=O)c1ccc(C(=O)NCCC(=O)O[Cu]([n]2cc[nH]c2)([n]2cc[nH]c2)[OH2])cc1.O.O.O.O |
| Title of publication | Crystal structure of <i>catena</i>-poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-μ-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-κ^2^<i>O</i>:<i>O</i>'] dihydrate] |
| Authors of publication | Liu, Yan; Xu, Liu-Yang; Zhang, Hong-Tao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | m108 - m109 |
| a | 27.752 ± 0.005 Å |
| b | 5.5793 ± 0.0009 Å |
| c | 17.302 ± 0.003 Å |
| α | 90° |
| β | 115.855 ± 0.002° |
| γ | 90° |
| Cell volume | 2410.8 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1113 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240690.cif 2240690.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. |
2240690.cif 2240690.hkl |
| 136472 | 2015-05-13 | cif/ hkl/ Adding structures of 2240690 via cif-deposit CGI script. |
2240690.cif 2240690.hkl |
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Users of the data should acknowledge the original authors of the
structural data.