Crystallography Open Database

Information card for entry 1508463

Preview

Coordinates	1508463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 P Pd2 S20
Calculated formula	C16 H12 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+](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	14.379 ± 0.003 Å
b	6.3539 ± 0.0012 Å
c	36.496 ± 0.007 Å
α	90°
β	98.07 ± 0.002°
γ	90°
Cell volume	3301.4 ± 1.1 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	0.0271
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	1508463.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508463.cif
69289	2012-12-07	cif/ Adding structures of 1508463 via cif-deposit CGI script.	1508463.cif