Crystallography Open Database

Information card for entry 4066387

Preview

Coordinates	4066387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H38 Cl4 F3 N Ni O3 P2 S
Calculated formula	C44 H38 Cl4 F3 N Ni O3 P2 S
SMILES	C(Cl)Cl.c1(cc([n+](cc1)C)Cl)[Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II)
Authors of publication	Stander-Grobler, Elzet; Schuster, Oliver; Heydenrych, Greta; Cronje, Stephanie; Tosh, Evangeline; Albrecht, Martin; Frenking, Gernot; Raubenheimer, Helgard G.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	22
Pages of publication	5821
a	10.5898 ± 0.0007 Å
b	21.8258 ± 0.0014 Å
c	19.7422 ± 0.0013 Å
α	90°
β	104.713 ± 0.001°
γ	90°
Cell volume	4413.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.0433
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178555 (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 4/06/63.	4066387.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'	4066387.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066387.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066387.cif
33879	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066383, 4066384, 4066385, 4066386, 4066387, 4066388 via cif-deposit CGI script.	4066387.cif