Crystallography Open Database

Information card for entry 1508464

Preview

Coordinates	1508464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 As Pd2 S20
Calculated formula	C16 H12 As Pd2 S20
SMILES	[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[As](C)(C)(C)C
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	14.383 ± 0.004 Å
b	6.3691 ± 0.0015 Å
c	36.672 ± 0.009 Å
α	90°
β	97.793 ± 0.003°
γ	90°
Cell volume	3328.4 ± 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 significantly intense reflections	0.031
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1508464.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508464.cif
69290	2012-12-07	cif/ Adding structures of 1508464 via cif-deposit CGI script.	1508464.cif