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Information card for entry 2227348
Preview
| Coordinates | 2227348.cif |
|---|---|
| Structure factors | 2227348.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>]bis(pyridine-κ<i>N</i>)copper(II) |
|---|---|
| Formula | C26 H26 Cu N2 O5 S2 |
| Calculated formula | C26 H26 Cu N2 O5 S2 |
| SMILES | [Cu]([n]1ccccc1)([n]1ccccc1)(OC(=O)c1ccc(SC)cc1)(OC(=O)c1ccc(SC)cc1)[OH2] |
| Title of publication | Aquabis[4-(methylsulfanyl)benzoato-κ<i>O</i>]bis(pyridine-κ<i>N</i>)copper(II) |
| Authors of publication | Jiang, Guo-Qing; Chen, Jian-Hua; Wang, Miao; Shi, Yu-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1219 |
| a | 25.676 ± 0.005 Å |
| b | 6.003 ± 0.0011 Å |
| c | 17.026 ± 0.003 Å |
| α | 90° |
| β | 97.753 ± 0.004° |
| γ | 90° |
| Cell volume | 2600.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/73. |
2227348.cif 2227348.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227348.cif 2227348.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227348.cif 2227348.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227348.cif 2227348.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227348.cif 2227348.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227348.cif 2227348.hkl |
| 4385 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227348 via cif-deposit CGI script. |
2227348.cif |
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Users of the data should acknowledge the original authors of the
structural data.