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Information card for entry 2231898
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| Coordinates | 2231898.cif |
|---|---|
| Structure factors | 2231898.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-benzoyl-1,1-di-<i>sec</i>-butylthioureato- κ^2^<i>O</i>,<i>S</i>)palladium(II) |
|---|---|
| Formula | C32 H46 N4 O2 Pd S2 |
| Calculated formula | C32 H46 N4 O2 Pd S2 |
| SMILES | c1(ccccc1)C1=NC(N(CC(C)C)CC(C)C)=[S][Pd]2(O1)OC(=NC(N(CC(C)C)CC(C)C)=[S]2)c1ccccc1 |
| Title of publication | Bis(3-benzoyl-1,1-di-<i>sec</i>-butylthioureato-κ^2^<i>O</i>,<i>S</i>)palladium(II) |
| Authors of publication | Selvakumaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1394 |
| a | 13.2737 ± 0.0001 Å |
| b | 13.2737 Å |
| c | 19.5597 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3446.25 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0249 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181240 (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 2/23/18. |
2231898.cif 2231898.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. |
2231898.cif 2231898.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231898.cif 2231898.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. | 2231898.cif 2231898.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231898.cif 2231898.hkl |
| 29162 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231898 via cif-deposit CGI script. |
2231898.cif |
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Users of the data should acknowledge the original authors of the
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