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Information card for entry 2233793
Preview
| Coordinates | 2233793.cif |
|---|---|
| Structure factors | 2233793.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ-2-[bis(pyridin-2- yl)methylidene]hydrazinecarbothioamidato}bis[bromidocopper(II)] methanol disolvate |
|---|---|
| Formula | C26 H28 Br2 Cu2 N10 O2 S2 |
| Calculated formula | C26 H28 Br2 Cu2 N10 O2 S2 |
| SMILES | NC1=N[N]2=C3c4cccc[n]4[Cu]45([N](=C(c6[n]([Cu]2(S1)(Br)[n]1c3cccc1)cccc6)c1[n]5cccc1)N=C(S4)N)Br.OC.OC |
| Title of publication | Bis{μ-2-[bis(pyridin-2-yl)methylidene]hydrazinecarbothioamidato}bis[bromidocopper(II)] methanol disolvate |
| Authors of publication | Kunnath, Roji J.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Natarajan, Aiswarya; Aravindakshan, A. Ambili |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m346 - m347 |
| a | 8.3052 ± 0.0007 Å |
| b | 9.212 ± 0.0007 Å |
| c | 11.05 ± 0.0009 Å |
| α | 68.341 ± 0.002° |
| β | 79.127 ± 0.003° |
| γ | 84.913 ± 0.002° |
| Cell volume | 771.45 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181259 (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 2/23/37. |
2233793.cif 2233793.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. |
2233793.cif 2233793.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233793.cif 2233793.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. | 2233793.cif 2233793.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233793.cif 2233793.hkl |
| 51044 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233793 via cif-deposit CGI script. |
2233793.cif |
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Users of the data should acknowledge the original authors of the
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