Crystallography Open Database

Information card for entry 1508462

Preview

Coordinates	1508462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Pd2 S20 Sb
Calculated formula	C16 H12 Pd2 S20 Sb
SMILES	[Sb](C)(C)(C)C.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
Title of publication	Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)
Authors of publication	Kato, Reizo; Hengbo, Cui
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	861 - 874
a	14.325 ± 0.007 Å
b	6.403 ± 0.003 Å
c	36.893 ± 0.019 Å
α	90°
β	97.543 ± 0.005°
γ	90°
Cell volume	3355 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508462.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508462.cif
69288	2012-12-07	cif/ Adding structures of 1508462 via cif-deposit CGI script.	1508462.cif