Crystallography Open Database

Information card for entry 4068063

Preview

Coordinates	4068063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 N Ni P2
Calculated formula	C31 H35 N Ni P2
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3N2c2ccccc2[P]1(C(C)C)C(C)C)C
Title of publication	Divergent Carbonylation Reactivity Preferences of Nickel Complexes Containing Amido Pincer Ligands: Migratory Insertion versus Reductive Elimination
Authors of publication	Liang, Lan-Chang; Hung, Yu-Ting; Huang, Yu-Lun; Chien, Pin-Shu; Lee, Pei-Ying; Chen, Wei-Chen
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	2
Pages of publication	700
a	14.6381 ± 0.0006 Å
b	19.0373 ± 0.0008 Å
c	19.6577 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5478 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1298
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
178506 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/80.	4068063.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068063.cif
38071	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068054, 4068055, 4068056, 4068057, 4068058, 4068059, 4068060, 4068061, 4068062, 4068063 via cif-deposit CGI script.	4068063.cif