Crystallography Open Database

Information card for entry 7203162

7203161 << 7203162 >> 7203163

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Coordinates	7203162.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(9,9,-dihexyl-2-pyridin-2-yl)fluorene-C^2^,N')- dimethylsulphoxide iridium(III) isocyanate, bis-dimethylsulphoxide solvate
Formula	C67 H90 Ir N3 O4 S3
Calculated formula	C67 H90 Ir N3 O4 S3
Title of publication	Bridged diiridium complexes for electrophosphorescent OLEDs: synthesis, X-ray crystal structures, photophysics, and devices
Authors of publication	Bettington, Sylvia; Tavasli, Mustafa; Bryce, Martin R.; Batsanov, Andrei S.; Thompson, Amber L.; Al Attar, Hameed A.; Dias, Fernando B.; Monkman, Andrew P.
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	11
Pages of publication	1046
a	14.403 ± 0.004 Å
b	15.041 ± 0.004 Å
c	16.055 ± 0.004 Å
α	77.58 ± 0.01°
β	70.27 ± 0.01°
γ	79.47 ± 0.01°
Cell volume	3174.2 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
180362 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31.	7203162.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 {}'	7203162.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203162.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203162.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7203162.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203162.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203162.cif