Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7005029
Preview
| Coordinates | 7005029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H8 Br Fe2 N O6 S3 |
|---|---|
| Calculated formula | C13 H8 Br Fe2 N O6 S3 |
| SMILES | Brc1sc(CN2C[S]3[Fe]4([Fe]3([S]4C2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])cc1 |
| Title of publication | Fe-S complexes containing five-membered heterocycles: novel models for the active site of hydrogenases with unusual low reduction potential. |
| Authors of publication | Jiang, Shi; Liu, Jianhui; Shi, Yu; Wang, Zhen; Akermark, Björn; Sun, Licheng |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 8 |
| Pages of publication | 896 - 902 |
| a | 9.16 ± 0.004 Å |
| b | 18.101 ± 0.008 Å |
| c | 12.148 ± 0.006 Å |
| α | 90° |
| β | 109.265 ± 0.008° |
| γ | 90° |
| Cell volume | 1901.4 ± 1.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.089 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179754 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50. |
7005029.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005029.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005029.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7005029.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005029.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.