Crystallography Open Database

Information card for entry 4304876

Preview

Coordinates	4304876.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Au{C(NHCH3)2}2]PF6
Formula	C6 H16 Au F6 N4 P
Calculated formula	C6 H16 Au F6 N4 P
SMILES	CNC(NC)=[Au]=C(NC)NC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Blue or Green Glowing Crystals of the Cation [Au{C(NHMe)2}2]+. Structural Effects of Anions, Hydrogen Bonding, and Solvate Molecules on the Luminescence of a Two-Coordinate Gold(I) Carbene Complex
Authors of publication	Daniel Rios; David M. Pham; James C. Fettinger; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	3442 - 3451
a	19.8652 ± 0.0015 Å
b	6.7447 ± 0.0005 Å
c	10.1085 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1354.39 ± 0.18 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
179086 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304876.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304876.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304876.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4304876.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304876.cif