Crystallography Open Database

Information card for entry 4508944

Preview

Coordinates	4508944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Cl Cu N3 O5
Calculated formula	C17 H12 Cl Cu N3 O5
SMILES	[Cu]12([OH2])(OC(=O)c3[n]2c(ccc3)C(=O)O1)[n]1ccc(c2ncc(Cl)cc2)cc1
Title of publication	Bipyridyl Second Ligand Dependent Structural and Magnetic Properties of Cu(II) Complexes with Pyridine-2,6-dicarboxylate and Water Molecule as First Ligand
Authors of publication	Cui, Shuxin; Zhao, Yulong; Zhang, Jingping; Liu, Qun; Zhang, Yan
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	10
Pages of publication	3803
a	4.949 ± 0.005 Å
b	11.885 ± 0.005 Å
c	14.65 ± 0.005 Å
α	102.161 ± 0.005°
β	91.286 ± 0.005°
γ	91.914 ± 0.005°
Cell volume	841.5 ± 1 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	187 ± 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	0.0323
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
179625 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508944.cif
97030	2014-01-29	cif/ Adding structures of 4508944 via cif-deposit CGI script.	4508944.cif