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Information card for entry 2231647
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| Coordinates | 2231647.cif |
|---|---|
| Structure factors | 2231647.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[copper(II)-bis(μ-2-ethyl-5-methylimidazole-4-sulfonato- κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)] |
|---|---|
| Formula | C12 H18 Cu N4 O6 S2 |
| Calculated formula | C12 H18 Cu N4 O6 S2 |
| SMILES | [Cu]123(OS(=O)(c4[n]3c([nH]c4C)CC)=[O][Cu]3OS(=O)(=[O]2)c2[n]3c([nH]c2C)CC)(OS(=O)(=O)c2[n]1c([nH]c2C)CC)OS(=O)(=O)c1nc[nH]c1 |
| Title of publication | <i>catena</i>-Poly[copper(II)-bis(μ-2-ethyl-5-methylimidazole-4-sulfonato-κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)] |
| Authors of publication | Purdy, Andrew P.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1303 - m1304 |
| a | 5.0732 ± 0.0004 Å |
| b | 11.8367 ± 0.001 Å |
| c | 13.681 ± 0.0011 Å |
| α | 90° |
| β | 94.473 ± 0.007° |
| γ | 90° |
| Cell volume | 819.04 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1772 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/16. |
2231647.cif 2231647.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231647.cif 2231647.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231647.cif 2231647.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. | 2231647.cif 2231647.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231647.cif 2231647.hkl |
| 27777 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231647 via cif-deposit CGI script. |
2231647.cif |
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Users of the data should acknowledge the original authors of the
structural data.