Crystallography Open Database

Information card for entry 4085124

Preview

Coordinates	4085124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 Cl0.13 Ir N6.6 S2
Calculated formula	C31 H24 Cl0.133 Ir N6.601 S2
Title of publication	Fluoride Complexes of Cyclometalated Iridium(III)
Authors of publication	Maity, Ayan; Stanek, Robert J.; Anderson, Bryce L.; Zeller, Matthias; Hunter, Allen D.; Moore, Curtis E.; Rheingold, Arnold L.; Gray, Thomas G.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	109
a	10.204 ± 0.004 Å
b	17.3 ± 0.008 Å
c	15.848 ± 0.007 Å
α	90°
β	91.957 ± 0.007°
γ	90°
Cell volume	2796 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4085124.cif
130815	2015-02-04	cif/ Updating files of 4085120, 4085121, 4085122, 4085123, 4085124 Original log message: Adding full bibliography for 4085120--4085124.cif.	4085124.cif
129250	2014-12-30	cif/ Adding structures of 4085120, 4085121, 4085122, 4085123, 4085124 via cif-deposit CGI script.	4085124.cif