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Information card for entry 2240968
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| Coordinates | 2240968.cif |
|---|---|
| Structure factors | 2240968.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate |
|---|---|
| Formula | C28 H26 Cu N2 O6 S2 |
| Calculated formula | C28 H26 Cu N2 O6 S2 |
| SMILES | c1(ccc(cc1)SC)C(=O)O[Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1ccc(cc1)SC)[OH2].O |
| Title of publication | Crystal structure of aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate |
| Authors of publication | Zhu, Jin-Li; Li, Jian-hua; Wang, Miao; Jiang, Guo-Min; Jiang, Guo-Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 980 - 982 |
| a | 30.2105 ± 0.0012 Å |
| b | 17.2468 ± 0.0006 Å |
| c | 10.7009 ± 0.0004 Å |
| α | 90° |
| β | 101.426 ± 0.002° |
| γ | 90° |
| Cell volume | 5465 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0846 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240968.cif 2240968.hkl |
| 176429 | 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. |
2240968.cif 2240968.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. |
2240968.cif 2240968.hkl |
| 153025 | 2015-08-07 | cif/ hkl/ Adding structures of 2240968 via cif-deposit CGI script. |
2240968.cif 2240968.hkl |
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Users of the data should acknowledge the original authors of the
structural data.