Crystallography Open Database

Information card for entry 4333341

Preview

Coordinates	4333341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N6 Ni S4
Calculated formula	C16 H11 N6 Ni S4
SMILES	[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1cccc[n+]1N=C(C)C
Title of publication	A new quasi-1D spin system with spin transition exhibiting novel CN...pi interactions.
Authors of publication	Tian, Zhengfang; Ren, Xiaoming; Li, Yizhi; Song, You; Meng, Qingjin
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	20
Pages of publication	8102 - 8104
a	7.91 ± 0.007 Å
b	17.789 ± 0.014 Å
c	14.957 ± 0.012 Å
α	90°
β	100.004 ± 0.013°
γ	90°
Cell volume	2073 ± 3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
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	0.0755
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
179436 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33.	4333341.cif
116750	2014-06-13	cif/ Updating files of 4333341, 4333342 Original log message: Adding full bibliography for 4333341--4333342.cif.	4333341.cif
98942	2014-01-30	cif/ Adding structures of 4333341 via cif-deposit CGI script.	4333341.cif