Crystallography Open Database

Information card for entry 1543959

Preview

Coordinates	1543959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cu N6 O10
Calculated formula	C22 H24 Cu N6 O10
SMILES	c1ccc(c2C(=O)O[Cu]3([n]12)OC(=O)c1c(ccc[n]31)C(=O)[O-])C(=O)[O-].c1[nH]cc(C)[nH+]1.O.c1[nH]cc(C)[nH+]1.O
Title of publication	Supramolecular assemblies of copper(II)-pyridine-2,3-dicarboxylate complexes with N-donor ligands and clustered water molecules
Authors of publication	Fatih Semerci; Okan Zafer Yesilel; Halis Olmez; Orhan Buyukgungor
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	407 - 417
a	6.8656 ± 0.0008 Å
b	8.1719 ± 0.0011 Å
c	11.3542 ± 0.0015 Å
α	95.23 ± 0.011°
β	91.734 ± 0.01°
γ	102.113 ± 0.01°
Cell volume	619.45 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543959.cif
185962	2016-08-23	cif/ Adding structures of 1543959 via cif-deposit CGI script.	1543959.cif