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Information card for entry 2231139
Preview
| Coordinates | 2231139.cif |
|---|---|
| Structure factors | 2231139.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetra-μ-acetato-bis[(1,3-benzothiazole)copper(II)](<i>Cu</i>—<i>Cu</i>) |
|---|---|
| Formula | C22 H22 Cu2 N2 O8 S2 |
| Calculated formula | C22 H22 Cu2 N2 O8 S2 |
| SMILES | c1[n](c2ccccc2s1)[Cu]1234[O]=C(C)O[Cu]4([O]=C(O1)C)([n]1csc4c1cccc4)(OC(C)=[O]2)[O]=C(O3)C |
| Title of publication | Tetra-μ-acetato-bis[(1,3-benzothiazole)copper(II)](<i>Cu</i>—<i>Cu</i>) |
| Authors of publication | Hermle, Johannes; Meyer, Gerd |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1089 |
| a | 7.185 ± 0.001 Å |
| b | 8.1918 ± 0.0012 Å |
| c | 11.8265 ± 0.0016 Å |
| α | 106.516 ± 0.016° |
| β | 106.429 ± 0.016° |
| γ | 97.344 ± 0.017° |
| Cell volume | 623.49 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231139.cif 2231139.hkl |
| 181233 | 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 2/23/11. |
2231139.cif 2231139.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. |
2231139.cif 2231139.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231139.cif 2231139.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. | 2231139.cif 2231139.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231139.cif 2231139.hkl |
| 27047 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231139 via cif-deposit CGI script. |
2231139.cif |
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Users of the data should acknowledge the original authors of the
structural data.