Crystallography Open Database

Information card for entry 1509140

Preview

Coordinates	1509140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H36 Cl2 Cu N12 O8
Calculated formula	C20 H36 Cl2 Cu N12 O8
SMILES	[Cu]12([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1n2c(cc(nc2nc1)C)C.n1n2c(cc(nc2nc1)C)C
Title of publication	New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine
Authors of publication	Caballero, Ana B.; Rodríquez-Diéguez, Antonio; Quirós, Miguel; Lezama, Luis; Salas, Juan M.
Journal of publication	Inorganica Chimica Acta
Year of publication	2011
Journal volume	378
Pages of publication	194 - 201
a	8.0816 ± 0.0005 Å
b	8.2729 ± 0.0005 Å
c	12.4711 ± 0.0008 Å
α	94.457 ± 0.001°
β	99.007 ± 0.001°
γ	111.19 ± 0.001°
Cell volume	759.63 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.04
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1509140.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1509140.cif
82096	2013-04-22	cif/ Updating files of 1509140 Original log message: Wrong last page number	1509140.cif
81904	2013-04-19	cif/ Adding structures of 1509140 via cif-deposit CGI script.	1509140.cif