Crystallography Open Database

Information card for entry 7015538

Preview

Coordinates	7015538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N6 Ni S4
Calculated formula	C19 H19 N6 Ni S4
SMILES	C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.c1c[n+](CCCCCC)ccc1N
Title of publication	A low-dimensional molecular spin system with two steps of magnetic transitions and liquid crystal property.
Authors of publication	Duan, Hai-Bao; Ren, Xiao-Ming; Shen, Lin-Jiang; Jin, Wan-Qin; Meng, Qing-Jin; Tian, Zheng-Fang; Zhou, Shi-Ming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	14
Pages of publication	3622 - 3630
a	4.498 ± 0.0003 Å
b	20.577 ± 0.0014 Å
c	13.6962 ± 0.0009 Å
α	90°
β	96.193 ± 0.006°
γ	90°
Cell volume	1260.26 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.435
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179859 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/55.	7015538.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7015538.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7015538.cif
21183	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7015536, 7015537, 7015538 via cif-deposit CGI script.	7015538.cif