Crystallography Open Database

Information card for entry 4328633

Preview

Coordinates	4328633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H51 Cu2 N9 O19
Calculated formula	C29 H51 Cu2 N9 O19
SMILES	[Cu]12([n]3ccccc3c3cn(Cc4cccc(Cn5cc6c7cccc[n]7[Cu]([n]6n5)([OH2])(OC(=O)C)OC(C)=[O]2)n4)n[n]13)(OC(=O)C)OC(=O)C.O.O.O.O.O.O.O.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	10.2691 ± 0.0007 Å
b	12.8215 ± 0.0009 Å
c	16.9733 ± 0.0011 Å
α	69.908 ± 0.001°
β	81.982 ± 0.001°
γ	83.833 ± 0.001°
Cell volume	2074 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4328633.cif
77627	2013-03-29	cif/ Adding structures of 4328633 via cif-deposit CGI script.	4328633.cif