Crystallography Open Database

Information card for entry 4334312

Preview

Coordinates	4334312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H11 F3 N5 Ni S4
Calculated formula	C21 H11 F3 N5 Ni S4
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[n+]1(ccccc1)Cc1ccc(cc1)C(F)(F)F
Title of publication	Disorder-Order Transformation and Significant Dislocation Motion Cooperating with a Surprisingly Large Hysteretic Magnetic Transition in a Nickel-Bisdithiolene Spin System
Authors of publication	Hai-Bao Duan; Xuan-Rong Chen; Hao Yang; Xiao-Ming Ren; Fang Xuan; Shi-Ming Zhou
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3870 - 3877
a	8.5682 ± 0.0008 Å
b	11.4127 ± 0.0009 Å
c	25.008 ± 0.002 Å
α	96.294 ± 0.007°
β	93.068 ± 0.007°
γ	103.85 ± 0.007°
Cell volume	2352 ± 0.4 Å³
Cell temperature	131 ± 2 K
Ambient diffraction temperature	131 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1688
Residual factor for significantly intense reflections	0.1118
Weighted residual factors for significantly intense reflections	0.293
Weighted residual factors for all reflections included in the refinement	0.3479
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179446 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/43.	4334312.cif
100130	2014-02-04	cif/ Adding structures of 4334312 via cif-deposit CGI script.	4334312.cif