Crystallography Open Database

Information card for entry 1509143

Preview

Coordinates	1509143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Cl Cu N8 O5.5
Calculated formula	C12 H25 Cl Cu N8 O5.5
SMILES	[Cu]12(n3cnn4c3nc(C)cc4=O)([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.Cl(=O)(=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	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	14.9583 ± 0.0009 Å
b	19.8392 ± 0.0012 Å
c	14.5068 ± 0.0009 Å
α	90°
β	107.401 ± 0.001°
γ	90°
Cell volume	4108 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0839
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.1801
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1509143.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1509143.cif
82099	2013-04-22	cif/ Updating files of 1509143 Original log message: Wrong last page number	1509143.cif
81907	2013-04-19	cif/ Adding structures of 1509143 via cif-deposit CGI script.	1509143.cif