Crystallography Open Database

Information card for entry 4306908

Preview

Coordinates	4306908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H54 Au Cl2 S4
Calculated formula	C45 H54 Au Cl2 S4
Title of publication	Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands: [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study
Authors of publication	Swarnalatha Kokatam; Kallol Ray; Joseph Pap; Eckhard Bill; William E. Geiger; Robert J. LeSuer; Philip H. Rieger; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1100 - 1111
a	11.705 ± 0.001 Å
b	11.705 ± 0.001 Å
c	64.778 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8875 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1641
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179107 (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 4/30/69.	4306908.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306908.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306908.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306908.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306908.cif