Crystallography Open Database

Information card for entry 1542327

Preview

Coordinates	1542327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co(terpy)2(TCNQ)3_MeCN
Chemical name	Cobalt(II) bis(2,2';6',2"-terpyridine) tetracyanoquinodimethanide mono acetonitrile
Formula	C68 H37 Co N19
Calculated formula	C68 H37 Co N19
SMILES	[Co]1234([n]5c(cccc5c5[n]2cccc5)c2[n]1cccc2)[n]1c(cccc1c1[n]3cccc1)c1[n]4cccc1.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.CC#N
Title of publication	A cobalt(ii) spin-crossover compound with partially charged TCNQ radicals and an anomalous conducting behavior
Authors of publication	Zhang, Xuan; Wang, Zhao-Xi; Xie, Haomiao; Li, Ming-Xing; Woods, Toby J.; Dunbar, Kim R.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1569
a	18.967 ± 0.003 Å
b	8.6864 ± 0.0012 Å
c	33.532 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5524.6 ± 1.4 Å³
Cell temperature	130.15 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	0.872
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
175139 (current)	2016-01-27	cif/ Adding structures of 1542323, 1542324, 1542325, 1542326, 1542327, 1542328 via cif-deposit CGI script.	1542327.cif