Crystallography Open Database

Information card for entry 4102758

Preview

Coordinates	4102758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H60.43 B Cl0.15 F24 Ir N7.27 Na0.15
Calculated formula	C74 H60.432 B Cl0.15 F24 Ir N7.26 Na0.15
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)=[Ir]([N]#N)([N]#N)=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C.[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Title of publication	Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic Carbene Stabilized M(III) Centers (M = Rh, Ir)
Authors of publication	Christina Y. Tang; Amber L. Thompson; Simon Aldridge
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10578 - 10591
a	12.7677 ± 0.0001 Å
b	14.3005 ± 0.0001 Å
c	20.9203 ± 0.0002 Å
α	90°
β	95.1294 ± 0.0004°
γ	90°
Cell volume	3804.43 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for all reflections	0.1165
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.9531
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.	4102758.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 {}'	4102758.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102758.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102758.cif
25675	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102758 via cif-deposit CGI script.	4102758.cif