Crystallography Open Database

Information card for entry 2311370

Preview

Coordinates	2311370.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	μ~3~-Chlorido-μ~2~-chlorido-(μ~3~-pyrrolidine-1-carbodithioato-κ^4^<i>S</i>:<i>S</i>,<i>S</i>':<i>S</i>')tris[(triethylphosphane-κ<i>P</i>)copper(I)]
Formula	C23 H53 Cl2 Cu3 N P3 S2
Calculated formula	C23 H53 Cl2 Cu3 N P3 S2
SMILES	[Cu]12([Cl][Cu]3([Cl]1[Cu]1([S]2=C([S]31)N1CCCC1)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC
Title of publication	μ<sub>3</sub>-Chlorido-μ<sub>2</sub>-chlorido-(μ<sub>3</sub>-pyrrolidine-1-carbo-dithio-ato-κ<sup>4</sup><i>S</i>:<i>S</i>,<i>S</i>':<i>S</i>')tris-[(tri-ethyl-phosphane-κ<i>P</i>)copper(I)]: crystal structure and Hirshfeld surface analysis.
Authors of publication	Tan, Yi Jiun; Yeo, Chien Ing; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	720 - 725
a	10.6489 ± 0.0002 Å
b	31.7578 ± 0.0004 Å
c	10.7212 ± 0.0002 Å
α	90°
β	108.607 ± 0.002°
γ	90°
Cell volume	3436.24 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245832 (current)	2019-12-25	cif/ Adding structures of 2311370 via cif-deposit CGI script.	2311370.cif