Crystallography Open Database

Information card for entry 7217190

Preview

Coordinates	7217190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N3 Ni S7
Calculated formula	C20 H22 N3 Ni S7
SMILES	[Ni]12(SC3SC(=S)SC=3S1)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	7.9725 ± 0.001 Å
b	14.7293 ± 0.0017 Å
c	44.097 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5178.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2155
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7217190.cif
180502	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.	7217190.cif
123429	2014-09-08	cif/ Updating files of 7217188, 7217189, 7217190 Original log message: Adding full bibliography for 7217188--7217190.cif.	7217190.cif
120636	2014-07-22	cif/ Adding structures of 7217188, 7217189, 7217190 via cif-deposit CGI script.	7217190.cif