Crystallography Open Database

Information card for entry 4084653

Preview

Coordinates	4084653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H82 Cl6 Ir2 N4 O9 P2 S2
Calculated formula	C70 H82 Cl6 Ir2 N4 O9 P2 S2
Title of publication	New Water-Soluble Iridium(I)‒N-Heterocyclic Carbene‒Tertiary Phosphine Mixed-Ligand Complexes as Catalysts of Hydrogenation and Redox Isomerization
Authors of publication	Horváth, Henrietta; Kathó, Ágnes; Udvardy, Antal; Papp, Gábor; Szikszai, Dorina; Joó, Ferenc
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6330
a	11.92 ± 0.06 Å
b	13.77 ± 0.06 Å
c	15.43 ± 0.06 Å
α	75.14 ± 0.06°
β	69.06 ± 0.01°
γ	79.91 ± 0.05°
Cell volume	2276 ± 18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178735 (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 4/08/46.	4084653.cif
131439	2015-02-07	cif/ Updating files of 4084653, 4084654 Original log message: Adding full bibliography for 4084653--4084654.cif.	4084653.cif
126628	2014-11-07	cif/ Adding structures of 4084653, 4084654 via cif-deposit CGI script.	4084653.cif