Crystallography Open Database

Information card for entry 4123412

Preview

Coordinates	4123412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H38 Cl Ir O P2 S2
Calculated formula	C29 H38 Cl Ir O P2 S2
SMILES	[IrH2]123([P](C(C)C)(c4c(sc5ccccc45)[C]2(=[O]3)c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)C(C)C)Cl
Title of publication	Ligand Cooperation in the Formal Hydrogenation of N2O Using a PCsp2P Iridium Pincer Complex.
Authors of publication	Doyle, Lauren E.; Piers, Warren E.; Borau-Garcia, Javier
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	6
Pages of publication	2187 - 2190
a	15.5412 ± 0.0005 Å
b	16.1059 ± 0.0005 Å
c	24.1122 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6035.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
179036 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34.	4123412.cif
132897	2015-03-04	cif/ Updating files of 4123411, 4123412 Original log message: Adding full bibliography for 4123411--4123412.cif.	4123412.cif
131163	2015-02-05	cif/ Adding structures of 4123412 via cif-deposit CGI script.	4123412.cif