Crystallography Open Database

Information card for entry 4301623

Preview

Coordinates	4301623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H76 Cl4 Cu4 N12 O40
Calculated formula	C52 H76 Cl4 Cu4 N12 O40
SMILES	C12c3cccc4C5N(C(C(N=5=O)(C)C)(C)C)O[Cu]([n]34)(O2)([O]=C2O[Cu]3([n]4c2cccc4C2N(O3)C(C(N=2=O)(C)C)(C)C)([O]=C2c3cccc4C5N(C(C(N=5=O)(C)C)(C)C)O[Cu]([n]34)(O2)([O]=C2O[Cu]3([O]=1)([n]1c2cccc1C1N(O3)C(C(N=1=O)(C)C)(C)C)[OH2])[OH2])[OH2])[OH2].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Metal Complexes of a Picolinate-Based Nitronyl Nitroxide Free Radical
Authors of publication	Eugenio Coronado; Carlos Giménez-Saiz; Francisco M. Romero; Ana Tarazón
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2205 - 2214
a	19.436 ± 0.0002 Å
b	10.5109 ± 0.0002 Å
c	21.698 ± 0.0003 Å
α	90°
β	123.804 ± 0.002°
γ	90°
Cell volume	3683.32 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.075
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179054 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/16.	4301623.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301623.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301623.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301623.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301623.cif