Crystallography Open Database

Information card for entry 4339722

Preview

Coordinates	4339722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 Cl2 Cu N5 O8.5
Calculated formula	C13 H20 Cl2 Cu N5 O8.5
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]1234[n]5c6cccc5C[NH]1CC[N]2(CC[NH]3C6)CC[NH2]4.O
Title of publication	Hydrogen and copper ion-induced molecular reorganizations in scorpionand-like ligands. A potentiometric, mechanistic, and solid-state study.
Authors of publication	Verdejo, Begoña; Ferrer, Armando; Blasco, Salvador; Castillo, Carmen Esther; González, Jorge; Latorre, Julio; Máñez, M Angeles; Basallote, Manuel García; Soriano, Conxa; García-España, Enrique
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5707 - 5719
a	12.447 ± 0.005 Å
b	19.152 ± 0.005 Å
c	20.39 ± 0.005 Å
α	90 ± 0.005°
β	124.42 ± 0.005°
γ	90 ± 0.005°
Cell volume	4010 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.171
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2417
Goodness-of-fit parameter for all reflections included in the refinement	1.239
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339722.cif
153466	2015-08-16	cif/4 Fixing some Z values and formulae	4339722.cif
117502	2014-06-15	cif/ Adding structures of 4339722 via cif-deposit CGI script.	4339722.cif