Crystallography Open Database

Information card for entry 1557309

Preview

Coordinates	1557309.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(3L)(biPy)(EtOH)][Cu(3L)(ClO4)(biPy)(EtOH)]ClO4
Formula	C36 H40 Cl2 Cu2 N10 O18
Calculated formula	C12 Cl Cu2 N6 O11
SMILES	[Cu]12(N(=O)=CC=[O]1)([OH]CC)([OH2])[NH2]CC[NH2]2.[Cu]12(N(=O)=CC=[O]1)([OH]CC)[NH2]CC[NH2]2.[Cl-].O.O.O.O
Title of publication	Structural Characterization of Closely Related Mononuclear CuII Complexes of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
Authors of publication	Kivekas, Raikko; Pajunen, Aarne; Colacio, Enrique; Dominguez-Vera, Jose M.; Moreno, Jose Maria; Romerosa, Antonio
Journal of publication	Acta Chemica Scandinavica
Year of publication	1997
Journal volume	51
Pages of publication	1051 - 1057
a	16.187 ± 0.009 Å
b	12.811 ± 0.007 Å
c	21.501 ± 0.009 Å
α	90°
β	101.18 ± 0.04°
γ	90°
Cell volume	4374 ± 4 Å³
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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
248078 (current)	2020-02-12	cif/ Adding structures of 1557309 via cif-deposit CGI script.	1557309.cif