Crystallography Open Database

Information card for entry 7112790

Preview

Coordinates	7112790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H51 Cl3 N6 Ni3 O6
Calculated formula	C43 H51 Cl3 N6 Ni3 O6
SMILES	[Ni]12345([Ni]6789%10([Ni]%11%12([O]16CCc1[n]2cccc1)([O]38CCc1[n]%12cccc1)([O]9CCc1[n]7cccc1)OCCc1[n]%11cccc1)[O]4CCc1[n]%10cccc1)[OH]CCc1[n]5cccc1.C(Cl)Cl.[Cl-]
Title of publication	Nuclearity of nickel and mixed sodium-nickel complexes: dependence on the spacer in chelating pyridine-alcoholate ligands.
Authors of publication	Kayser, Laure; Pattacini, Roberto; Rogez, Guillaume; Braunstein, Pierre
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6461 - 6463
a	15.2974 ± 0.0004 Å
b	18.2533 ± 0.0005 Å
c	21.4614 ± 0.0005 Å
α	74.3 ± 0.001°
β	82.417 ± 0.001°
γ	65.885 ± 0.001°
Cell volume	5264 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation probe	x-ray
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112790.cif
112090	2014-04-29	cif/ Adding structures of 7112789, 7112790 via cif-deposit CGI script.	7112790.cif