Crystallography Open Database

Information card for entry 1543958

Preview

Coordinates	1543958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H50 Cu2 N10 O14
Calculated formula	C34 H50 Cu2 N10 O14
SMILES	[Cu]12(OC(=O)c3[n]2cccc3C(=O)O[Cu]2(OC(=O)c3[n]2cccc3C(=O)O1)([n]1ccn(c1C)C)[n]1ccn(c1C)C)([n]1ccn(c1C)C)[n]1ccn(c1C)C.O.O.O.O.O.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	9.9011 ± 0.0008 Å
b	9.9889 ± 0.0008 Å
c	11.0849 ± 0.001 Å
α	93.694 ± 0.007°
β	102.311 ± 0.007°
γ	98.785 ± 0.007°
Cell volume	1053.18 ± 0.16 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	0.046
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1543958.cif
185961	2016-08-23	cif/ Adding structures of 1543958 via cif-deposit CGI script.	1543958.cif