Crystallography Open Database

Information card for entry 7211279

Preview

Coordinates	7211279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl N2 Ni O5 S4
Calculated formula	C14 H12 Cl N2 Ni O5 S4
Title of publication	Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.
Authors of publication	Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	4016 - 4023
a	7.696 ± 0.002 Å
b	9.276 ± 0.003 Å
c	14.063 ± 0.005 Å
α	83.413 ± 0.014°
β	83.083 ± 0.014°
γ	70.712 ± 0.011°
Cell volume	937.7 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.081
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180443 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/12.	7211279.cif
90250	2013-11-17	cif/ Adding structures of 7211278, 7211279, 7211280 via cif-deposit CGI script.	7211279.cif