Crystallography Open Database

Information card for entry 4331179

Preview

Coordinates	4331179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Et4N)2[Fe4(mu3-NtBu)(mu3-S)3Cl4].(CH3CN)
Chemical name	(Et4N)2[Fe4(mu3-NtBu)(mu3-S)3Cl4].(CH3CN)
Formula	C22 H52 Cl4 Fe4 N4 S3
Calculated formula	C22 H52 Cl4 Fe4 N4 S3
Title of publication	Iron-Amide-Sulfide and Iron-Imide-Sulfide Clusters: Heteroligated Core Environments Relevant to the Nitrogenase FeMo Cofactor
Authors of publication	Xu-Dong Chen; Wei Zhang; Jeremiah S. Duncan; Sonny C. Lee
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12891 - 12904
a	26.4805 ± 0.0011 Å
b	10.7835 ± 0.0004 Å
c	12.7847 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3650.7 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179414 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331179.cif
80642	2013-04-08	cif/ Adding structures of 4331179 via cif-deposit CGI script.	4331179.cif