Crystallography Open Database

Information card for entry 1516398

Preview

Coordinates	1516398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N6 Ni S4
Calculated formula	C21 H15 N6 Ni S4
SMILES	[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1cc(cc[n+]1Cc1ccc(cc1)C)N
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	12.137 ± 0.003 Å
b	26.69 ± 0.007 Å
c	7.526 ± 0.002 Å
α	90°
β	103.896 ± 0.005°
γ	90°
Cell volume	2366.6 ± 1.1 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	0.0684
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1516398.cif
114837	2014-05-29	cif/ Adding structures of 1516398 via cif-deposit CGI script.	1516398.cif