Crystallography Open Database

Information card for entry 2311304

Preview

Coordinates	2311304.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ~2~-1,1'-Bis(diphenylphosphanyl)ferrocene-κ^2^<i>P</i>:<i>P</i>']bis[(pyrrolidine-1-carbodithioato-κ<i>S</i>)gold(I)]
Formula	C44 H44 Au2 Fe N2 P2 S4
Calculated formula	C44 H44 Au2 Fe N2 P2 S4
SMILES	[Au]([P]([c]12[cH]3[cH]4[cH]5[cH]2[Fe]26781345[c]1([cH]2[cH]6[cH]7[cH]81)[P](c1ccccc1)([Au]SC(=S)N1CCCC1)c1ccccc1)(c1ccccc1)c1ccccc1)SC(N1CCCC1)=S
Title of publication	Crystal structure of [μ2-1,1'-bis-(di-phenyl-phos-phanyl)ferrocene-κ(2) P:P']bis-[(pyrrolidine-1-carbo-dithioato-κS)gold(I)].
Authors of publication	Tan, Yee Seng; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 10
Pages of publication	1143 - 1146
a	10.9635 ± 0.0004 Å
b	14.972 ± 0.0005 Å
c	13.0087 ± 0.0004 Å
α	90°
β	102.977 ± 0.003°
γ	90°
Cell volume	2080.78 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
245777 (current)	2019-12-25	cif/ Adding structures of 2311304 via cif-deposit CGI script.	2311304.cif