Crystallography Open Database

Information card for entry 7053954

Preview

Coordinates	7053954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H5 D6 N6 Ni S4
Calculated formula	C16 H5 D6 N6 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(N=C(C([2H])([2H])[2H])C([2H])([2H])[2H])ccccc1
Title of publication	Two magnetic phase transitions, driven by symmetry breaking and isostructural phase transitions, in a nickel-bis-dithiolene spin system
Authors of publication	Ning, Wei-Hua; Chen, Xuan-Rong; Liu, Jian-Lan; Guo, Ping-Chun; Ren, Xiao-Ming
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	1
Pages of publication	179
a	7.8725 ± 0.0009 Å
b	17.8806 ± 0.0017 Å
c	15.1206 ± 0.0016 Å
α	90°
β	99.488 ± 0.011°
γ	90°
Cell volume	2099.3 ± 0.4 Å³
Cell temperature	353 ± 2 K
Ambient diffraction temperature	353 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1275
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.2022
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180093 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/39.	7053954.cif
105651	2014-03-12	cif/ Adding structures of 7053952, 7053953, 7053954 via cif-deposit CGI script.	7053954.cif