Crystallography Open Database

Information card for entry 7234430

Preview

Coordinates	7234430.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co(pyterpy)2(TCNQ)2_DMF_MeOH
Chemical name	Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane N,N-dimethyl formamide methanol
Formula	C68 H47 Co N17 O2
Calculated formula	C68 H47 Co N17 O2
SMILES	[Co]1234([n]5c(cc(cc5c5[n]2cccc5)c2ccncc2)c2[n]1cccc2)[n]1c(cc(cc1c1[n]3cccc1)c1ccncc1)c1[n]4cccc1.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.O=CN(C)C.OC
Title of publication	Structural distortions of the spin-crossover material [Co(pyterpy)2](TCNQ)2 mediated by supramolecular interactions
Authors of publication	Xuan Zhang; Haomiao Xie; Maria Ballesteros-Rivas; Zhao-Xi Wang; Kim R. Dunbar
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	9292 - 9298
a	8.941 ± 0.007 Å
b	13.99 ± 0.011 Å
c	24.828 ± 0.019 Å
α	74.116 ± 0.009°
β	82.082 ± 0.01°
γ	85.91 ± 0.01°
Cell volume	2957 ± 4 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 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	0.0607
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
219132 (current)	2019-10-07	cif/ Adding structures of 7234425, 7234426, 7234427, 7234428, 7234429, 7234430, 7234431, 7234432, 7234433 via cif-deposit CGI script.	7234430.cif