Crystallography Open Database

Information card for entry 2311385

Preview

Coordinates	2311385.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexakis[μ~3~-1,2-bis(trifluoromethyl)ethene-1,2-dithiolato]-<i>octahedro</i>-hexapalladium(II) benzene 2.5-solvate
Formula	C39 H15 F36 Pd6 S12
Calculated formula	C39 H15 F36 Pd6 S12
Title of publication	<i>C</i><sub>2</sub>-isomer of [Pd(tfd)]<sub>6</sub> [tfd is S<sub>2</sub>C<sub>2</sub>(CF<sub>3</sub>)<sub>2</sub>] as its benzene solvate: a new member of the small but growing class of homoleptic palladium(II) monodi-thio-lenes in the form of hexa-meric cubes.
Authors of publication	Moscattini, Joshua; Lough, Alan J.; Fekl, Ulrich
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 7
Pages of publication	957 - 962
a	15.6367 ± 0.0015 Å
b	17.897 ± 0.0017 Å
c	22.532 ± 0.002 Å
α	90°
β	104.502 ± 0.002°
γ	90°
Cell volume	6104.7 ± 1 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	5
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	0.062
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
245841 (current)	2019-12-25	cif/ Adding structures of 2311385 via cif-deposit CGI script.	2311385.cif