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Information card for entry 2232216
Preview
| Coordinates | 2232216.cif |
|---|---|
| Structure factors | 2232216.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ-(<i>E</i>)-methyl 4-[(2-carbamothioylhydrazinylidene)methyl]benzoate- κ^2^<i>S</i>:<i>S</i>}bis[iodido(triphenylphosphane-κ<i>P</i>)copper(I)] |
|---|---|
| Formula | C56 H52 Cu2 I2 N6 O4 P2 S2 |
| Calculated formula | C56 H52 Cu2 I2 N6 O4 P2 S2 |
| SMILES | c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Cu]12(I)[S](=C(N)NN=Cc3ccc(C(=O)OC)cc3)[Cu]2(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]1=C(N)NN=Cc1ccc(C(=O)OC)cc1 |
| Title of publication | Bis{μ-(<i>E</i>)-methyl 4-[(2-carbamothioylhydrazinylidene)methyl]benzoate-κ^2^<i>S</i>:<i>S</i>}bis[iodido(triphenylphosphane-κ<i>P</i>)copper(I)] |
| Authors of publication | Mandal, Soumik; Nethi, Vamsidhar; Gupta, Parna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1535 |
| a | 9.6319 ± 0.0016 Å |
| b | 11.945 ± 0.002 Å |
| c | 13.581 ± 0.004 Å |
| α | 108.627 ± 0.004° |
| β | 101.655 ± 0.004° |
| γ | 105.044 ± 0.003° |
| Cell volume | 1358.9 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| 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 | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (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 2/23/22. |
2232216.cif 2232216.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. |
2232216.cif 2232216.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232216.cif 2232216.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. | 2232216.cif 2232216.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232216.cif 2232216.hkl |
| 30861 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232216 via cif-deposit CGI script. |
2232216.cif |
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Users of the data should acknowledge the original authors of the
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