Crystallography Open Database

Information card for entry 4306880

Preview

Coordinates	4306880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 Fe2 N O5 P2 S3
Calculated formula	C36 H35 Fe2 N O5 P2 S3
SMILES	[Fe]12([Fe]3([S]1CN(C[S]23)CCC)(C#[O])(C#[O])C#[O])([P](CCP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction
Authors of publication	Weiming Gao; Jesper Ekström; Jianhui Liu; Changneng Chen; Lars Eriksson; Linhong Weng; Björn Åkermark; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1981 - 1991
a	16.776 ± 0.007 Å
b	13.903 ± 0.006 Å
c	33.67 ± 0.013 Å
α	90°
β	96.909 ± 0.006°
γ	90°
Cell volume	7796 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179106 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68.	4306880.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306880.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306880.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.	4306880.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306880.cif