Crystallography Open Database

Information card for entry 4321094

Preview

Coordinates	4321094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cu F12 N4 O6
Calculated formula	C28 H26 Cu F12 N4 O6
SMILES	[Cu]123([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)[n]1c(cc([N](=O)C(C)(C)C)cc1)c1[n]3ccc([N](=O)C(C)(C)C)c1
Title of publication	Molecular Structures and Magnetic Properties of the Mixed-Ligand Complexes of Bis(hexafluoroacetylacetonato)manganese(II), -copper(II), and -zinc(II) with 4,4'-Bis(N-tert-butyl-N-oxylamino)-2,2'-bipyridine. Isosceles Triangular Hetero-Three-Spin Systems Consisting of Aminoxyls and Metal Ions
Authors of publication	Akira Sakane; Harumi Kumada; Satoru Karasawa; Noboru Koga; Hiizu Iwamura
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2891 - 2896
a	23.427 ± 0.002 Å
b	16.983 ± 0.001 Å
c	21.999 ± 0.002 Å
α	90°
β	128.974 ± 0.004°
γ	90°
Cell volume	6804.5 ± 1 Å³
Cell temperature	113.2 K
Ambient diffraction temperature	113.2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for all reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections	1.934
Goodness-of-fit parameter for all reflections included in the refinement	1.934
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321094.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4321094.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321094.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321094.cif
18441	2011-04-29	../uploads/cif-deposit/cod/cif Adding structures of 4321094 via cif-deposit CGI script.	4321094.cif