Crystallography Open Database

Information card for entry 7241398

Preview

Coordinates	7241398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Cu2 N7 O4 S2 Zn
Calculated formula	C40 H39 Cu2 N7 O4 S2 Zn
SMILES	c12ccccc1C=[N]1CCC[N]3=C(C)c4ccccc4[O]([Cu]13O2)[Zn]1([O]2[Cu]34[N](=Cc5c(cccc5)[O]14)CCC[N]3=C(C)c1ccccc12)(N=C=S)N=C=S.CC#N
Title of publication	Recurrent π(arene)•••π(chelate ring) motifs in four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an unsymmetrical N2O2 donor ligand: structural and theoretical investigations
Authors of publication	Maity, Souvik; Ghosh, Tanmoy Kumar; Gomila, Rosa Maria; Frontera, Antonio; Ghosh, Ashutosh
Journal of publication	CrystEngComm
Year of publication	2020
a	18.017 ± 0.003 Å
b	12.935 ± 0.002 Å
c	19.308 ± 0.003 Å
α	90°
β	117.267 ± 0.002°
γ	90°
Cell volume	3999.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
258353 (current)	2020-10-14	cif/ Adding structures of 7241396, 7241397, 7241398, 7241399 via cif-deposit CGI script.	7241398.cif