Crystallography Open Database

Information card for entry 7027976

Preview

Coordinates	7027976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Au O2 P S4
Calculated formula	C25 H24 Au O2 P S4
SMILES	[Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)SC1=C(SCCS1)SC(=O)OCC
Title of publication	Formation of thiolene versus dithiolene species from TTBEO. Crystal structures of [Au(ddtCO2Et)(PPh3)] and [Sn(ddtCO2Et)2Me2] {TTBEO = 2,5,7,9-tetrathiabicyclo[4.3.0]non-1(6)-en-8-one; ddtCO2Et = 3-(ethoxycarbonylsulfanyl)-5,6-dihydro-1,4-dithiine-2-thiolate}
Authors of publication	Cerrada, Elena; García, J. Felipe; Laguna, Mariano; Terroba, Raquel; Villacampa, M. Dolores
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	20
Pages of publication	3511
a	9.202 ± 0.005 Å
b	11.495 ± 0.006 Å
c	13.921 ± 0.007 Å
α	70.85 ± 0.04°
β	87.05 ± 0.04°
γ	74.24 ± 0.02°
Cell volume	1337.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for all reflections	0.0919
Weighted residual factors for significantly intense reflections	0.0789
Goodness-of-fit parameter for all reflections	1.013
Goodness-of-fit parameter for significantly intense reflections	1.064
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
179985 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/79.	7027976.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.	7027976.cif
96793	2014-01-29	cif/ Adding structures of 7027976, 7027977 via cif-deposit CGI script.	7027976.cif