Crystallography Open Database

Information card for entry 7111358

Preview

Coordinates	7111358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H38 Cu F2 N4 O5
Calculated formula	C14 H38 Cu F2 N4 O5
SMILES	[Cu]12(F)([NH2][C@H]3C[C@@H]([NH2]1)CC(O)C3)[NH2][C@@H]1C[C@H]([NH2]2)CC(O)C1.[F-].OC.OC.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	10.241 ± 0.0002 Å
b	7.034 ± 0.0001 Å
c	14.9794 ± 0.0002 Å
α	90°
β	111.497 ± 0.001°
γ	90°
Cell volume	1003.98 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0224
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7111358.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 {}'	7111358.cif
96455	2014-01-29	cif/ Adding structures of 7111358, 7111359 via cif-deposit CGI script.	7111358.cif