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Information card for entry 2239668
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| Coordinates | 2239668.cif |
|---|---|
| Structure factors | 2239668.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-κ<i>N</i>]tricarbonyl(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')rhenium(I) hexafluoridophosphate acetonitrile monosolvate |
|---|---|
| Formula | C29 H23 F6 N5 O3 P Re |
| Calculated formula | C29 H23 F6 N5 O3 P Re |
| SMILES | [Re]1([n]2cccc3ccc4ccc[n]1c4c23)([n]1ccc(cc1)CCc1ccncc1)(C#[O])(C#[O])C#[O].N#CC.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | <i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-κ<i>N</i>]tricarbonyl(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')rhenium(I) hexafluoridophosphate acetonitrile monosolvate |
| Authors of publication | Guilardi, Silvana; Patrocinio, Antonio Otavio Toledo; de Sousa, Sinval Fernandes; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | m278 - m279 |
| a | 10.5992 ± 0.0002 Å |
| b | 16.1201 ± 0.0003 Å |
| c | 17.3449 ± 0.0002 Å |
| α | 90° |
| β | 100.879 ± 0.001° |
| γ | 90° |
| Cell volume | 2910.29 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239668.cif 2239668.hkl |
| 181315 | 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 2/23/96. |
2239668.cif 2239668.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. |
2239668.cif 2239668.hkl |
| 118105 | 2014-06-26 | cif/ hkl/ Adding structures of 2239668 via cif-deposit CGI script. |
2239668.cif 2239668.hkl |
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