Crystallography Open Database

Information card for entry 4327712

Preview

Coordinates	4327712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H30 Au F10 N P2 S5
Calculated formula	C51 H30 Au F10 N P2 S5
SMILES	[Au]1(SC2SC(=S)SC=2S1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Reactivity of Heteroleptic Complexes of Gold with 2-Thioxo-1,3-dithiole-4,5-dithiolate (dmit). X-ray Structure of [Au~2~(μ-dmit)(PPh~3~)~2~], NBu~4~[Au(dmit)(PPh~3~)] and PPN[Au(dmit)(C~6~F~5~)~2~]
Authors of publication	Elena Cerrada; Peter G. Jones; Antonio Laguna; Mariano Laguna
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	2995 - 3000
a	12.911 ± 0.003 Å
b	34.194 ± 0.007 Å
c	11.657 ± 0.003 Å
α	90°
β	110.71 ± 0.02°
γ	90°
Cell volume	4814 ± 2 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for all reflections	0.087
Weighted residual factors for significantly intense reflections	0.0723
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179380 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/77.	4327712.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4327712.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327712.cif
62047	2012-07-06	cif/ Adding structures of 4327712 via cif-deposit CGI script.	4327712.cif