Crystallography Open Database

Information card for entry 4507468

Preview

Coordinates	4507468.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Iridium 2
Chemical name	Iridium (4-methylphenylbenzothiazole)2 (acac)
Formula	C33 H27 Ir N2 O2 S2
Calculated formula	C33 H27 Ir N2 O2 S2
Title of publication	Material Profiling for Photocrystallography: Relating Single-Crystal Photophysical and Structural Properties of Luminescent Bis-Cyclometalated Iridium-Based Complexes
Authors of publication	Cole, Jacqueline M.; Bowes, Katharine F.; Clark, Ian P.; Low, Kian Sing; Zeidler, Anita; Parker, Anthony W.; Laskar, Inamur R.; Chen, Teng-Ming
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1826
a	10.0877 ± 0.0001 Å
b	18.273 ± 0.0002 Å
c	30.8642 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5689.28 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507468.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4507468.cif
85522	2013-05-07	cif/ Adding structures of 4507467, 4507468, 4507469, 4507470, 4507471, 4507472, 4507473 via cif-deposit CGI script.	4507468.cif