Crystallography Open Database

Information card for entry 7052160

Preview

Coordinates	7052160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Ni S4
Calculated formula	C11 H13 Ni S4
SMILES	[Ni]12345(SC6SCCCCSC=6S1)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	The contrasted structural and magnetic behaviour of two single-component paramagnetic dithiolene complexes
Authors of publication	Mitsushiro Nomura; Marc Fourmigué
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	4
Pages of publication	528
a	8.5803 ± 0.0012 Å
b	11.9991 ± 0.0015 Å
c	12.9458 ± 0.0018 Å
α	90°
β	92.406 ± 0.017°
γ	90°
Cell volume	1331.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1075
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	0.842
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
180075 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21.	7052160.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052160.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052160.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052160.cif