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Information card for entry 3500013
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| Coordinates | 3500013.cif |
|---|---|
| Structure factors | 3500013.hkl |
| Formula | C22 H24 Cl F6 N4 O2 P Ru S |
|---|---|
| Calculated formula | C22 H24 Cl F6 N4 O2 P Ru S |
| SMILES | [F-][P](F)(F)(F)(F)F.C[S](=O)([Ru]12(Cl)([n]3ccccc3c3[n]2cccc3)[n]2ccccc2c2[n]1cccc2)C.O |
| Title of publication | [Ru(bpy)2Cl(DMSO)](PF6).H2O |
| Authors of publication | Miguel Quirós |
| Journal of publication | Personal communication to COD |
| Year of publication | 2012 |
| a | 13.542 ± 0.002 Å |
| b | 17.9856 ± 0.0018 Å |
| c | 15.072 ± 0.003 Å |
| α | 90° |
| β | 121.326 ± 0.009° |
| γ | 90° |
| Cell volume | 3135.8 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.1204 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1931 |
| Weighted residual factors for all reflections included in the refinement | 0.2229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188514 (current) | 2016-11-16 | cif/3/50/00 Marking attached hydrogen atoms in entries 3500005, 3500010, 3500013, 3500042. |
3500013.cif 3500013.hkl |
| 181860 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500013.cif 3500013.hkl |
| 180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500013.cif 3500013.hkl |
| 176722 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500013.cif 3500013.hkl |
| 58267 | 2012-05-25 | cif/ hkl/ Adding structures of 3500013 via cif-deposit CGI script. |
3500013.cif 3500013.hkl |
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Users of the data should acknowledge the original authors of the
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