Crystallography Open Database

Information card for entry 1512658

Preview

Coordinates	1512658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl2 Cu N10 O8.5
Calculated formula	C30 H33 Cl2 Cu N10 O8.5
SMILES	[Cu]1([n]2ccccc2c2cccc[n]12)([n]1ccc(cc1)N)([n]1ccc(cc1)N)[n]1ccc(cc1)N.c1cc(ccn1)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	A special case of copper(II) complex having monodentate and uncoordinated 4-aminopyridine molecules stabilized by highly cooperative supramolecular interactions
Authors of publication	Feng Xu; Tao Tao; Qian-Qian Liu; Jiao Geng; Wei Huang
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	465 - 468
a	13.424 ± 0.002 Å
b	22.054 ± 0.004 Å
c	47.809 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	14154 ± 4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1401
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1631
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512658.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512658.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1512658.cif
89914	2013-11-15	cif/ Adding structures of 1512658 via cif-deposit CGI script.	1512658.cif