Crystallography Open Database

Information card for entry 7111359

Preview

Coordinates	7111359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H32 Cu F2 N4 O4
Calculated formula	C12 H32 Cu F2 N4 O4
SMILES	[F-].[C@@H]12C[C@@H](CC(C1)O)[NH2][Cu]1([NH2]2)[NH2][C@H]2C[C@H](CC(C2)O)[NH2]1.O.[F-].O
Title of publication	Secondary coordination sphere controlled reversible geometry reorganisations in copper(ii) complexes
Authors of publication	Fielden, John; Long, De-Liang; Cronin, Leroy
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	19
Pages of publication	2156 - 2157
a	7.0993 ± 0.0002 Å
b	7.1315 ± 0.0002 Å
c	10.0059 ± 0.0003 Å
α	108.567 ± 0.001°
β	92.233 ± 0.001°
γ	112.912 ± 0.001°
Cell volume	434.56 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0202
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180227 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/13.	7111359.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 {}'	7111359.cif
96455	2014-01-29	cif/ Adding structures of 7111358, 7111359 via cif-deposit CGI script.	7111359.cif