Crystallography Open Database

Information card for entry 4081047

Preview

Coordinates	4081047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H37 B F24 N2 O Pt
Calculated formula	C54 H37 B F24 N2 O Pt
SMILES	[Pt]1([O]2CCCC2)([n]2ccccc2CCc2[n]1cccc2)c1ccccc1.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Control of Olefin Hydroarylation Catalysis via a Sterically and Electronically Flexible Platinum(II) Catalyst Scaffold
Authors of publication	McKeown, Bradley A.; Gonzalez, Hector Emanuel; Michaelos, Thoe; Gunnoe, T. Brent; Cundari, Thomas R.; Crabtree, Robert H.; Sabat, Michal
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3903
a	25.455 ± 0.005 Å
b	16.5463 ± 0.0018 Å
c	29.806 ± 0.003 Å
α	90°
β	115.22 ± 0.002°
γ	90°
Cell volume	11357 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178699 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10.	4081047.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 {}'	4081047.cif
87978	2013-08-27	cif/ Adding structures of 4081044, 4081045, 4081046, 4081047 via cif-deposit CGI script.	4081047.cif