Crystallography Open Database

Information card for entry 4503423

Preview

Coordinates	4503423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Cu2 N6 O15
Calculated formula	C27 H18 Cu2 N6 O15
SMILES	[Cu]12(OC(=O)CC(=[O]1)O[Cu]1([n]3cccc4ccc5ccc[n]1c5c34)([OH2])[OH2])([n]1cccc3ccc4ccc[n]2c4c13)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
Title of publication	Supramolecular Networks in Copper(II) Malonate Complexes
Authors of publication	Delgado, Fernando S.; Lahoz, Fernando; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	9
Pages of publication	3219
a	7.986 ± 0.0002 Å
b	39.54 ± 0.0016 Å
c	10.227 ± 0.0005 Å
α	90°
β	98.71 ± 0.003°
γ	90°
Cell volume	3192.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1004
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
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
179565 (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 4/50/34.	4503423.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503423.cif
41540	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503423 via cif-deposit CGI script.	4503423.cif