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Information card for entry 2237806
Preview
| Coordinates | 2237806.cif |
|---|---|
| Structure factors | 2237806.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquacarbonyl(ferrocenyldithiophosphonato-κ^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) dichloromethane monosolvate |
|---|---|
| Formula | C48 H43 Cl2 Fe O3 P3 Ru S2 |
| Calculated formula | C48 H43 Cl2 Fe O3 P3 Ru S2 |
| SMILES | [Ru]1([OH2])(SP(=O)(S1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl |
| Title of publication | Aquacarbonyl(ferrocenyldithiophosphonato-κ^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) dichloromethane monosolvate |
| Authors of publication | Zhu, Hang; Ma, Qing; Shi, Hua-Tian; Chen, Qun; Zhang, Qian-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | m343 |
| a | 12.1493 ± 0.0009 Å |
| b | 14.2208 ± 0.0011 Å |
| c | 14.71 ± 0.0011 Å |
| α | 101.811 ± 0.001° |
| β | 98.278 ± 0.001° |
| γ | 109.759 ± 0.001° |
| Cell volume | 2277.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (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 2/23/78. |
2237806.cif 2237806.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. |
2237806.cif 2237806.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237806.cif 2237806.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237806.cif 2237806.hkl |
| 86470 | 2013-07-11 | cif/ Adding structures of 2237806 via cif-deposit CGI script. |
2237806.cif |
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Users of the data should acknowledge the original authors of the
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