Crystallography Open Database

Information card for entry 4309976

Preview

Coordinates	4309976.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PhPdCl2
Formula	C30 H22 Cl2 Pd S4
Calculated formula	C30 H22 Cl2 Pd S4
SMILES	[Pd]1(Cl)([S](c2ccccc2[S]1c1ccccc1)c1c(Sc2c(Sc3ccccc3)cccc2)cccc1)Cl
Title of publication	Synthesis and Structure of a Distorted Octahedral Palladium(II) Complex Coordinated with a Tetrathioether Ligand Tethered with Bulky Substituents
Authors of publication	Nobuhiro Takeda; Daisuke Shimizu; Norihiro Tokitoh
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8561 - 8568
a	9.4221 ± 0.0018 Å
b	10.779 ± 0.002 Å
c	14.826 ± 0.003 Å
α	80.988 ± 0.007°
β	76.2 ± 0.007°
γ	73.758 ± 0.005°
Cell volume	1397.4 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179137 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309976.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309976.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309976.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309976.cif