Crystallography Open Database

Information card for entry 4310668

Preview

Coordinates	4310668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl2 N Ni O P
Calculated formula	C21 H22 Cl2 N Ni O P
SMILES	[Ni]1([P](OC(c2[n]1c(C)ccc2)(C)C)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Nickel Complexes with New Bidentate P,N Phosphinitooxazoline and -Pyridine Ligands: Application for the Catalytic Oligomerization of Ethylene
Authors of publication	Fredy Speiser; Pierre Braunstein; Lucien Saussine; Richard Welter
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1649 - 1658
a	10.2634 ± 0.0003 Å
b	16.955 ± 0.0005 Å
c	11.8716 ± 0.0004 Å
α	90°
β	98.079 ± 0.005°
γ	90°
Cell volume	2045.34 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.231
Weighted residual factors for all reflections included in the refinement	0.2411
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
179145 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/06.	4310668.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310668.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310668.cif
2156	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310668 via cif-deposit CGI script.	4310668.cif