Crystallography Open Database

Information card for entry 4328632

Preview

Coordinates	4328632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cl2 Cu N18 O10
Calculated formula	C42 H38 Cl2 Cu N18 O10
SMILES	c1cccc2c3cn(Cc4nc(ccc4)Cn4nnc(c4)c4ncccc4)n[n]3[Cu]3([n]12)([n]1ccccc1c1cn(Cc2nc(ccc2)Cn2nnc(c2)c2ncccc2)n[n]31)([OH2])[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Structurally Diverse Copper(II) Complexes of Polyaza Ligands Containing 1,2,3-Triazoles: Site Selectivity and Magnetic Properties
Authors of publication	Pampa M. Guha; Hoa Phan; Jared S. Kinyon; Wendy S. Brotherton; Kesavapillai Sreenath; J. Tyler Simmons; Zhenxing Wang; Ronald J. Clark; Naresh S. Dalal; Michael Shatruk; Lei Zhu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3465 - 3477
a	8.1689 ± 0.001 Å
b	12.2599 ± 0.0015 Å
c	13.3365 ± 0.0017 Å
α	66.806 ± 0.001°
β	80.069 ± 0.001°
γ	72.029 ± 0.001°
Cell volume	1165.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0464
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328632.cif
77626	2013-03-29	cif/ Adding structures of 4328632 via cif-deposit CGI script.	4328632.cif