Crystallography Open Database

Information card for entry 7027249

Preview

Coordinates	7027249.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{Au[mu-N(SiMe3)C(Ph)C(SiMe3)2]}2]
Formula	C34 H64 Au2 N2 Si6
Calculated formula	C34 H64 Au2 N2 Si6
SMILES	[Au]12[Au]([N](=C(C2([Si](C)(C)C)[Si](C)(C)C)c2ccccc2)[Si](C)(C)C)C(C(=[N]1[Si](C)(C)C)c1ccccc1)([Si](C)(C)C)[Si](C)(C)C
Title of publication	Spectroscopic and electronic properties of 1-azaallylmetal(I) (M = Cu or Au) complexes; molecular structure of [{Au[μ-N(R)C(Ph)CR2]}2] (R = SiMe3)
Authors of publication	Hitchcock, Peter B.; Lappert, Michael F.; Layh, Marcus; Klein, Axel
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	9
Pages of publication	1455
a	10.087 ± 0.007 Å
b	17.602 ± 0.005 Å
c	13.092 ± 0.003 Å
α	90°
β	108.78 ± 0.03°
γ	90°
Cell volume	2200.8 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0578
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections	0.0717
Weighted residual factors for significantly intense reflections	0.0639
Goodness-of-fit parameter for all reflections	0.997
Goodness-of-fit parameter for significantly intense reflections	1.029
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
179978 (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 7/02/72.	7027249.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.	7027249.cif
95198	2014-01-28	cif/ Adding structures of 7027249 via cif-deposit CGI script.	7027249.cif