Crystallography Open Database

Information card for entry 1566128

Preview

Coordinates	1566128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Cu2 N6 O4 S2
Calculated formula	C26 H22 Cu2 N6 O4 S2
SMILES	C(=N[Cu]12([n]3c4c5c(ccc4ccc3)ccc[n]15)[OH][Cu]1(N=C=S)([n]3cccc4ccc5c([n]1ccc5)c34)[OH]2)=S.O.O
Title of publication	Magnetostructural characterization of copper(II) hydroxide dimers and coordination polymers coordinated to apical isothiocyanate and cyanide-based counteranions
Authors of publication	Savard, Didier; Storr, Tim; Leznoff, Daniel B.
Journal of publication	Canadian Journal of Chemistry
Year of publication	2014
Journal volume	92
Journal issue	10
Pages of publication	1021 - 1030
a	8.1759 ± 0.0002 Å
b	9.4443 ± 0.0002 Å
c	9.5483 ± 0.0002 Å
α	69.357 ± 0.001°
β	71.492 ± 0.001°
γ	79.676 ± 0.001°
Cell volume	652.37 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 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	0.0775
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for all reflections	0.0615
Weighted residual factors for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.034
Goodness-of-fit parameter for all reflections included in the refinement	1.0534
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
272245 (current)	2022-01-26	cif/ Adding structures of 1566128, 1566129, 1566130, 1566131, 1566132 via cif-deposit CGI script.	1566128.cif