Crystallography Open Database

Information card for entry 7100709

Preview

Coordinates	7100709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Fe2 N O6 S2
Calculated formula	C15 H11 Fe2 N O6 S2
SMILES	[Fe]12([Fe]3([S]1CN(C[S]23)Cc1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Iron Hydrogenase Active Site Mimic Holding a Proton and a Hydride
Authors of publication	Sascha Ott; Gerriet Eilers; Lars Eriksson; Adolf Gogoll; Reiner Lomoth; Lennart Schwartz
Journal of publication	Chemical Communications
Year of publication	2006
a	22.5 ± 0.004 Å
b	7.6642 ± 0.0009 Å
c	23.869 ± 0.004 Å
α	90°
β	114.74 ± 0.02°
γ	90°
Cell volume	3738.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180109 (current)	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 7/10/07.	7100709.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100709.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100709.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.	7100709.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.	7100709.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/'	7100709.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100709.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.	7100709.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)	7100709.cif