Crystallography Open Database

Information card for entry 1516399

Preview

Coordinates	1516399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N5 Ni S4
Calculated formula	C21 H14 N5 Ni S4
SMILES	C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.c1cccc[n+]1Cc1ccc(cc1)C
Title of publication	Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.
Authors of publication	Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	24
Pages of publication	8278 - 8283
a	12.123 ± 0.004 Å
b	26.446 ± 0.008 Å
c	7.389 ± 0.002 Å
α	90°
β	103.168 ± 0.004°
γ	90°
Cell volume	2306.7 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516399.cif
114838	2014-05-29	cif/ Adding structures of 1516399 via cif-deposit CGI script.	1516399.cif