Crystallography Open Database

Information card for entry 4106311

Preview

Coordinates	4106311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H40 Ir N O2 P2
Calculated formula	C17 H40 Ir N O2 P2
SMILES	[IrH2]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)OC=O
Title of publication	Secondary Coordination Sphere Interactions Facilitate the Insertion Step in an Iridium(III) CO2 Reduction Catalyst
Authors of publication	Timothy J. Schmeier; Graham E. Dobereiner; Robert H. Crabtree; Nilay Hazari
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9274 - 9277
a	16.723 ± 0.007 Å
b	7.709 ± 0.003 Å
c	32.443 ± 0.012 Å
α	90°
β	95.198 ± 0.005°
γ	90°
Cell volume	4165 ± 3 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106311.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106311.cif
53109	2012-04-17	cif/ Adding structures of 4106311 via cif-deposit CGI script.	4106311.cif