Crystallography Open Database

Information card for entry 7024409

Preview

Coordinates	7024409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 N4 Ni O0.5
Calculated formula	C17 H26 N4 Ni O0.5
Title of publication	Electronic structure of the members of the electron transfer series [NiL](z) (z = 3+, 2+, 1+, 0) and [NiL(X)](n) (X = Cl, CO, P(OCH(3))(3)) species containing a tetradentate, redox-noninnocent, Schiff base macrocyclic ligand L: an experimental and density functional theoretical study.
Authors of publication	Ghosh, Meenakshi; Weyhermüller, Thomas; Wieghardt, Karl
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	8
Pages of publication	1996 - 2007
a	8.5799 ± 0.0015 Å
b	9.3919 ± 0.0016 Å
c	10.7666 ± 0.0018 Å
α	83.57 ± 0.003°
β	70.279 ± 0.003°
γ	86.023 ± 0.004°
Cell volume	811.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.2731
Weighted residual factors for all reflections included in the refinement	0.2944
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7024409.cif
92477	2014-01-12	cif/ Adding structures of 7024409 via cif-deposit CGI script.	7024409.cif