Crystallography Open Database

Information card for entry 1509251

Preview

Coordinates	1509251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cd Cl2 N12 O9
Calculated formula	C21 H18 Cd Cl2 N12 O9
SMILES	[Cd]12([n]3cccnc3c3[n]1cccn3)([n]1cccnc1c1[n]2cccn1)([n]1cnn2c1nccc2)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno
Journal of publication	Polyhedron
Year of publication	2012
Journal volume	33
Pages of publication	137 - 144
a	11.287 ± 0.005 Å
b	11.326 ± 0.005 Å
c	13.021 ± 0.005 Å
α	72.606 ± 0.005°
β	81.428 ± 0.005°
γ	62.597 ± 0.005°
Cell volume	1410.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0369
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 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.	1509251.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1509251.cif
82084	2013-04-22	cif/ Adding structures of 1509251 via cif-deposit CGI script.	1509251.cif