Crystallography Open Database

Information card for entry 4081468

Preview

Coordinates	4081468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H89 B2 Cl5 F48 Ir2 N4 O4 P2
Calculated formula	C112 H86 B2 Cl5 F48 Ir2 N4 O4 P2
Title of publication	Characterization and Reactivity Studies of Dinuclear Iridium Hydride Complexes Prepared from Iridium Catalysts with N,P and C,N Ligands under Hydrogenation Conditions
Authors of publication	Gruber, Stefan; Neuburger, Markus; Pfaltz, Andreas
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	16
Pages of publication	4702
a	14.2328 ± 0.0007 Å
b	14.5307 ± 0.0007 Å
c	15.9379 ± 0.0008 Å
α	92.544 ± 0.003°
β	113.818 ± 0.002°
γ	92.667 ± 0.003°
Cell volume	3005 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	9
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for all reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0261
Weighted residual factors for all reflections included in the refinement	0.0255
Goodness-of-fit parameter for all reflections included in the refinement	0.9621
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
178703 (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 4/08/14.	4081468.cif
89238	2013-10-09	cif/ Adding structures of 4081468, 4081469, 4081470, 4081471 via cif-deposit CGI script.	4081468.cif