Crystallography Open Database

Information card for entry 4117102

Preview

Coordinates	4117102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H72 Au4 Cl2 O10 P4 S
Calculated formula	C78 H72 Au4 Cl2 O10 P4 S
SMILES	[Au]12([Au]3([Au]4([Au]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)[C]234=S(=O)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
Title of publication	Synthesis of the First Complex with a Hypercoordinate Ylidic Carbon Atom. Crystal and Molecular Structure of [{Au(PPh3)}4CS(O)Me2](ClO4)2
Authors of publication	José Vicente; M. Teresa Chicote; Rita Guerrero; Peter G. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	1996
Journal volume	118
Pages of publication	699 - 700
a	15.52 ± 0.002 Å
b	21.394 ± 0.004 Å
c	22.86 ± 0.004 Å
α	90°
β	99.07 ± 0.02°
γ	90°
Cell volume	7495 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1034
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for all reflections	0.0895
Weighted residual factors for significantly intense reflections	0.0766
Goodness-of-fit parameter for all reflections	0.85
Goodness-of-fit parameter for significantly intense reflections	1.013
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
178942 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/71.	4117102.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.	4117102.cif
73811	2013-02-21	cif/ Adding structures of 4117102 via cif-deposit CGI script.	4117102.cif