Crystallography Open Database

Information card for entry 4339820

Preview

Coordinates	4339820.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	04011
Formula	C23 H20 Cl2 F6 Ir N4 P S2
Calculated formula	C23 H20 Cl2 F6 Ir N4 P S2
SMILES	[Ir]12([n]3c(cccc3)c3sccc13)(c1ccsc1c1[n]2cccc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Selective low-temperature syntheses of facial and meridional tris-cyclometalated iridium(III) complexes.
Authors of publication	McGee, Kari A.; Mann, Kent R.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7800 - 7809
a	8.4639 ± 0.0013 Å
b	13.114 ± 0.002 Å
c	13.816 ± 0.002 Å
α	98.724 ± 0.002°
β	105.48 ± 0.002°
γ	102.992 ± 0.002°
Cell volume	1403 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339820.cif
117563	2014-06-15	cif/ Adding structures of 4339819, 4339820, 4339821, 4339822, 4339823, 4339824 via cif-deposit CGI script.	4339820.cif