Crystallography Open Database

Information card for entry 1508469

Preview

Coordinates	1508469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 P Pd2 S20
Calculated formula	C18 H16 P Pd2 S20
SMILES	[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[P+](CC)(C)(C)CC
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	14.473 ± 0.003 Å
b	6.3918 ± 0.0013 Å
c	37.859 ± 0.008 Å
α	90°
β	96.009 ± 0.003°
γ	90°
Cell volume	3483 ± 1.3 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	0.0323
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1508469.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508469.cif
69295	2012-12-07	cif/ Adding structures of 1508469 via cif-deposit CGI script.	1508469.cif