Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232827
Preview
| Coordinates | 2232827.cif |
|---|---|
| Structure factors | 2232827.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dicarbonyl(pyrazine-1,3-dithiolato- κ^2^<i>S</i>,<i>S</i>')bis(trimethylphosphane-κ<i>P</i>)iron(II) |
|---|---|
| Formula | C12 H20 Fe N2 O2 P2 S2 |
| Calculated formula | C12 H20 Fe N2 O2 P2 S2 |
| SMILES | [Fe]1(Sc2c(S1)nccn2)([P](C)(C)C)([P](C)(C)C)(C#[O])C#[O] |
| Title of publication | Dicarbonyl(pyrazine-1,3-dithiolato-κ^2^<i>S</i>,<i>S</i>')bis(trimethylphosphane-κ<i>P</i>)iron(II) |
| Authors of publication | Gao, Shang; Duan, Qian; An, Chun-ai; Jiang, Da-yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1790 |
| a | 12.2078 ± 0.001 Å |
| b | 11.951 ± 0.001 Å |
| c | 25.326 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3694.9 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (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 2/23/28. |
2232827.cif 2232827.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. |
2232827.cif 2232827.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232827.cif 2232827.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. | 2232827.cif 2232827.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232827.cif 2232827.hkl |
| 31706 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232827 via cif-deposit CGI script. |
2232827.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.