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Information card for entry 2229018
Preview
| Coordinates | 2229018.cif |
|---|---|
| Structure factors | 2229018.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N'</i>)bromido(1,4,7-trithiacyclononane- κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) hexafluoridophosphate |
|---|---|
| Formula | C16 H20 Br F6 N2 P Ru S3 |
| Calculated formula | C16 H20 Br F6 N2 P Ru S3 |
| SMILES | [Ru]123(Br)([S]4CC[S]1CC[S]2CC4)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')bromido(1,4,7-trithiacyclononane-κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) hexafluoridophosphate |
| Authors of publication | Fernandes, José A.; Almeida Paz, Filipe A.; Ramos, Ana I.; Santos, Teresa M.; Braga, Susana S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m263 |
| a | 12.066 ± 0.0007 Å |
| b | 13.4377 ± 0.0008 Å |
| c | 13.3359 ± 0.0008 Å |
| α | 90° |
| β | 98.446 ± 0.003° |
| γ | 90° |
| Cell volume | 2138.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections included in the refinement | 0.0459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (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 2/22/90. |
2229018.cif 2229018.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. |
2229018.cif 2229018.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229018.cif 2229018.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. | 2229018.cif 2229018.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229018.cif 2229018.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229018.cif 2229018.hkl |
| 12036 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229018 via cif-deposit CGI script. |
2229018.cif |
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Users of the data should acknowledge the original authors of the
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