Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7100043
Preview
| Coordinates | 7100043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Br Cl Fe2 N O10 S2 |
|---|---|
| Calculated formula | C15 H11 Br Cl Fe2 N O10 S2 |
| SMILES | [NH+]1(Cc2c(Br)cccc2)C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Spectroscopic and crystallographic evidence for the N-protonated Fe^I^Fe^I^ azadithiolate complex related to the active site of Fe-only hydrogenases |
| Authors of publication | Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Li, Guanghua; Åkermark, Björn; Sun, Licheng |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2005 |
| Journal issue | 25 |
| Pages of publication | 3221 - 3223 |
| a | 22.953 ± 0.01 Å |
| b | 6.611 ± 0.003 Å |
| c | 15.033 ± 0.006 Å |
| α | 90° |
| β | 104.63 ± 0.03° |
| γ | 90° |
| Cell volume | 2207.2 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209694 (current) | 2018-08-14 | cif/7/10/00/ Updating bibliography in entries 7100042, 7100043. |
7100043.cif |
| 180102 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/00. |
7100043.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
7100043.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7100043.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7100043.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7100043.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7100043.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7100043.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7100043.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7100043.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.