Crystallography Open Database

Information card for entry 1518779

Preview

Coordinates	1518779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 Cl2 Ir N P2
Calculated formula	C38 H34 Cl2 Ir N P2
SMILES	[IrH]12(Cl)(Cl)[P](c3ccccc3)(c3ccccc3)c3ccccc3C[NH]2Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2
Title of publication	Highly efficient hydrogenation of carbon dioxide to formate catalyzed by iridium(iii) complexes of imine‒diphosphine ligands
Authors of publication	Liu, Chong; Xie, Jian-Hua; Tian, Gui-Long; Li, Wei; Zhou, Qi-Lin
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	2928
a	30.868 ± 0.006 Å
b	17.517 ± 0.004 Å
c	24.155 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	13061 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	72
Hermann-Mauguin space group symbol	I b a m
Hall space group symbol	-I 2 2c
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.2005
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518779.cif
138485	2015-06-07	cif/ Updating files of 1518779 Original log message: Adding full bibliography for 1518779.cif.	1518779.cif
133056	2015-03-05	cif/ Adding structures of 1518779 via cif-deposit CGI script.	1518779.cif