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Information card for entry 2229668
Preview
| Coordinates | 2229668.cif |
|---|---|
| Structure factors | 2229668.hkl |
| Original IUCr paper | HTML |
| Chemical name | {4-Bromo-2-[(2-sulfidophenyl)iminomethyl]phenolato- κ^3^<i>S</i>,<i>N</i>,<i>O</i>}(triphenylphosphane-κ<i>P</i>)nickel(II) |
|---|---|
| Formula | C31 H23 Br N Ni O P S |
| Calculated formula | C31 H23 Br N Ni O P S |
| SMILES | [Ni]12(Oc3c(cc(Br)cc3)C=[N]2c2c(S1)cccc2)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | {4-Bromo-2-[(2-sulfidophenyl)iminomethyl]phenolato-κ^3^<i>S</i>,<i>N</i>,<i>O</i>}(triphenylphosphane-κ<i>P</i>)nickel(II) |
| Authors of publication | Tamizh, M. Muthu; Karvembu, R.; Varghese, B.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m441 |
| a | 9.7197 ± 0.0002 Å |
| b | 18.7729 ± 0.0006 Å |
| c | 29.8372 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5444.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229668.cif 2229668.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229668.cif 2229668.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229668.cif 2229668.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. | 2229668.cif 2229668.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229668.cif 2229668.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229668.cif 2229668.hkl |
| 19134 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229668 via cif-deposit CGI script. |
2229668.cif |
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Users of the data should acknowledge the original authors of the
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