Crystallography Open Database

Information card for entry 7042863

Preview

Coordinates	7042863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H58 F12 Fe2 N4 P2 Pd S6
Calculated formula	C36 H58 F12 Fe2 N4 P2 Pd S6
SMILES	[Pd]12([S]3[Fe]45678([S]1CC[S]6CC3)[c]1([c]4([c]8([c]5([c]71C)C)C)C)C)[S]1[Fe]34567([S]2CC[S]4CC1)[c]1([c]3([c]7([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C.C(#N)C.CC#N
Title of publication	Synthesis and Characterization of a Family of Thioether-Dithiolate-Bridged Heteronuclear Iron Complexes
Authors of publication	Qu, Jingping; Zhang, Yahui; Yang, Dawei; Li, Ying; Wang, Baomin; Zhao, Xiangyu
Journal of publication	Dalton Trans.
Year of publication	2017
a	11.3865 ± 0.0016 Å
b	52.654 ± 0.007 Å
c	10.1696 ± 0.0012 Å
α	90°
β	123.991 ± 0.002°
γ	90°
Cell volume	5055.3 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
195903 (current)	2017-05-03	cif/ Adding structures of 7042861, 7042862, 7042863, 7042864, 7042865, 7042866 via cif-deposit CGI script.	7042863.cif