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Information card for entry 2018026
Preview
| Coordinates | 2018026.cif |
|---|---|
| Structure factors | 2018026.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol- 2-yl}phenolato)bis[(acetylacetonato)copper(II)] |
|---|---|
| Formula | C38 H34 Cu2 N6 O8 S2 |
| Calculated formula | C38 H34 Cu2 N6 O8 S2 |
| SMILES | c12ccccc1c1[n]3[Cu]4([O]=C(C=C(O4)C)C)(O2)[n]2ccc(CSc4n[n]5c(c6c(cccc6)O[Cu]65([n]5ccc(CSc(n3)o1)cc5)[O]=C(C=C(O6)C)C)o4)cc2 |
| Title of publication | Bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}phenolato)bis[(acetylacetonato)copper(II)]: a novel binuclear metallocycle |
| Authors of publication | Xiao, Jing; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m90 - m92 |
| a | 9.934 ± 0.002 Å |
| b | 10.069 ± 0.002 Å |
| c | 11.627 ± 0.002 Å |
| α | 68.146 ± 0.003° |
| β | 88.758 ± 0.003° |
| γ | 62.741 ± 0.003° |
| Cell volume | 943.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018026.cif 2018026.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018026.cif 2018026.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018026.cif 2018026.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. | 2018026.cif 2018026.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018026.cif 2018026.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2018026.cif 2018026.hkl |
| 19034 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2018026 via cif-deposit CGI script. |
2018026.cif |
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