Crystallography Open Database

Information card for entry 4308279

Preview

Coordinates	4308279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 F6 N4 Ni P
Calculated formula	C28 H40 F6 N4 Ni P
Title of publication	Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)2]z (z= 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study
Authors of publication	Nicoleta Muresan; Krzysztof Chlopek; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5327 - 5337
a	9.1845 ± 0.0003 Å
b	9.1845 ± 0.0003 Å
c	30.6806 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	2241.33 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179120 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308279.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308279.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308279.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308279.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308279.cif