Crystallography Open Database

Information card for entry 4348928

Preview

Coordinates	4348928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 N4 O12 S3 Zn2
Calculated formula	C36 H30 N4 O12 S3 Zn2
SMILES	c1ccc2ccc3ccc[n]4[Zn]567([O](C(=O)C[S]6CC(=O)O5)[Zn]568([n]9cccc%10ccc%11ccc[n]5c%11c9%10)[O]7C(=O)C[S]8CC(=O)O6)[n]1c2c34.C(=O)(CSCC(=O)O)O
Title of publication	Transition from isolated to interacting copper(ii) pairs in extended lattices evaluated by single crystal EPR spectroscopy
Authors of publication	Neuman, Nicolás I.; Burna, Emerson; Baggio, Ricardo; Passeggi, Mario C. G.; Rizzi, Alberto C.; Brondino, Carlos D.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	9
Pages of publication	837
a	19.6524 ± 0.0006 Å
b	14.4247 ± 0.0003 Å
c	13.6567 ± 0.0004 Å
α	90°
β	106.958 ± 0.004°
γ	90°
Cell volume	3703.07 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
233495 (current)	2019-11-23	cif/ Adding structures of 4348928 via cif-deposit CGI script.	4348928.cif