Crystallography Open Database

Information card for entry 7003413

Preview

Coordinates	7003413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 Fe2 N2 O8 S2
Calculated formula	C32 H20 Fe2 N2 O8 S2
SMILES	[Fe]12([Fe]([S]1c1ccccc1NC(=O)c1ccccc1)([S]2c1ccccc1NC(=O)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Diiron dithiolate complexes containing intra-ligand NH⋯S hydrogen bonds: [FeFe] hydrogenase active site models for the electrochemical proton reduction of HOAc with low overpotential
Authors of publication	Yu, Ze; Wang, Mei; Li, Ping; Dong, Weibing; Wang, Fujun; Sun, Licheng
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	18
Pages of publication	2400 - 2406
a	11.4255 ± 0.0013 Å
b	20.178 ± 0.002 Å
c	27.909 ± 0.003 Å
α	90°
β	98.886 ± 0.006°
γ	90°
Cell volume	6357 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179738 (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 7/00/34.	7003413.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003413.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003413.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.	7003413.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003413.cif