Crystallography Open Database

Information card for entry 4110158

Preview

Coordinates	4110158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H116 N4 Ni2 O2
Calculated formula	C74 H116 N4 Ni2 O2
Title of publication	Generation of a Doubly Bridging CO2 Ligand and Deoxygenation of CO2 by an (NHC)Ni(0) Complex
Authors of publication	Chang Hoon Lee; David S. Laitar; Peter Mueller; Joseph P. Sadighi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	13802 - 13803
a	10.704 ± 0.006 Å
b	12.403 ± 0.008 Å
c	14.597 ± 0.009 Å
α	102.176 ± 0.015°
β	91.346 ± 0.019°
γ	112.839 ± 0.012°
Cell volume	1733.8 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178872 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01.	4110158.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110158.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110158.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110158.cif