Crystallography Open Database

Information card for entry 4075766

Preview

Coordinates	4075766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 Cl2 Fe2 O5 P2 S2
Calculated formula	C42 H32 Cl2 Fe2 O5 P2 S2
SMILES	[Fe]12([Fe]([P](S1)(c1ccccc1)c1ccccc1)([S]2c1ccccc1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].C(Cl)Cl
Title of publication	Unexpected Preparation of Butterfly Fe/S Cluster Complexes Containing a Quaternary Phosphorus Atom via Reactions of the Anions (μ-RS)(μ-S-)Fe2(CO)6and (μ-RS)(μ-S-)[Fe2(CO)6]2(μ4-S) with Diphenylchlorophosphine
Authors of publication	Song, Li-Cheng; Zeng, Guang-Huai; Hu, Qing-Mei; Ge, Jian-Hua; Lou, Shao-Xia
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	16
a	10.074 ± 0.009 Å
b	13.125 ± 0.012 Å
c	15.977 ± 0.014 Å
α	84.964 ± 0.016°
β	83.658 ± 0.016°
γ	89.174 ± 0.017°
Cell volume	2091 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1221
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178646 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/57.	4075766.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075766.cif
50658	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075766 via cif-deposit CGI script.	4075766.cif