Crystallography Open Database

Information card for entry 1508468

Preview

Coordinates	1508468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Pd2 S20 Sb
Calculated formula	C18 H16 Pd2 S20 Sb
SMILES	[Sb](CC)(C)(C)CC.[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	14.628 ± 0.004 Å
b	6.4235 ± 0.0015 Å
c	37.577 ± 0.009 Å
α	90°
β	97.577 ± 0.002°
γ	90°
Cell volume	3500 ± 1.5 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 all reflections	0.0467
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508468.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508468.cif
69294	2012-12-07	cif/ Adding structures of 1508468 via cif-deposit CGI script.	1508468.cif