Crystallography Open Database

Information card for entry 7217188

Preview

Coordinates	7217188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N5 Ni S4
Calculated formula	C21 H22 N5 Ni S4
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[N+](Cc1ccccc1)(CC)(CC)CC
Title of publication	Influence of the molecular structures of dithiolate ligands on crystal packing modes and magnetic properties in salts (Bz-Et3N)[Ni(dmit)x(mnt)2−x] (x = 0‒2)
Authors of publication	Chen, Xuan-Rong; Sui, Yun-Xia; Zhai, Lu; Ning, Wei-Hua; Ren, Xiao-Ming
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	37
Pages of publication	8717
a	11.9751 ± 0.0016 Å
b	13.956 ± 0.002 Å
c	16.948 ± 0.002 Å
α	103.541 ± 0.004°
β	106.768 ± 0.004°
γ	105.443 ± 0.004°
Cell volume	2461.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1988
Residual factor for significantly intense reflections	0.0999
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.3107
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
180502 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217188.cif
123429	2014-09-08	cif/ Updating files of 7217188, 7217189, 7217190 Original log message: Adding full bibliography for 7217188--7217190.cif.	7217188.cif
120636	2014-07-22	cif/ Adding structures of 7217188, 7217189, 7217190 via cif-deposit CGI script.	7217188.cif