Crystallography Open Database

Information card for entry 1512847

Preview

Coordinates	1512847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl Cu N4 O8
Calculated formula	C13 H13 Cl Cu N4 O8
SMILES	[Cu]12(OC(=O)C(=[N]1NC(=O)c1[n]2[nH]c(c1)C)c1ccccc1)[OH2].Cl(=O)(=O)(=O)[O-]
Title of publication	Three new 1D Cu(II) coordination polymers and a binuclear Cu(II) complex of two pyrazole derived Schiff base ligands: Heterocyclic ring substitution and anion dependent structural variations - Spectral studies
Authors of publication	Saugata Konar; Atanu Jana; Kinsuk Das; Sangita Ray; Sudipta Chatterjee; Susanta Kumar Kar
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	1 - 10
a	12.6415 ± 0.0016 Å
b	21.044 ± 0.003 Å
c	28.97 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7706.8 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	73
Hermann-Mauguin space group symbol	I c a b
Hall space group symbol	-I 2a 2b
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1512847.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512847.cif
90994	2013-11-22	cif/ Adding structures of 1512847 via cif-deposit CGI script.	1512847.cif