Crystallography Open Database

Information card for entry 4310669

Preview

Coordinates	4310669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Cl4 N2 Ni2 O2 P2
Calculated formula	C42 H44 Cl4 N2 Ni2 O2 P2
SMILES	[n]12[Ni]3([P](OC(C)(C)Cc1cccc2)(c1ccccc1)c1ccccc1)(Cl)[Cl][Ni]1([n]2c(CC(O[P]1(c1ccccc1)c1ccccc1)(C)C)cccc2)([Cl]3)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	9.267 ± 0.005 Å
b	9.28 ± 0.005 Å
c	13.987 ± 0.005 Å
α	96.05 ± 0.005°
β	94.418 ± 0.005°
γ	118.67 ± 0.005°
Cell volume	1038.2 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71069 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.	4310669.cif
131843	2015-02-13	cod/ (robertas@burundukas) Changed comma in the number to a decimal point. Affected only values of '_cell_measurement_theta_min' and '_cell_measurement_theta_max'. codsql 'select codid, message from validation \ where message like "%_cell_measurement_theta_m%\"%,%\"%" ' -NB \ \| grep -P '"\d,\d"' \ \| awk '{print $1}' \| uniq \| codid2file \ \| xargs perl -i -pe \ 's/_cell_measurement_theta_m .* \K \b(\d+),(\d+)\b /$1.$2/xi'	4310669.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310669.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310669.cif
2157	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310669 via cif-deposit CGI script.	4310669.cif