Crystallography Open Database

Information card for entry 7027443

Preview

Coordinates	7027443.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{Cu[exoO~2~cyclam]}~2~Cu(ClO4)~2~2H~2~O
Chemical name	[((1,4,8,11-tetraaza-κ^4^N)-cyclotetradecane-2,3- dione-(hydrato-/kO)copper(II))2-κ^4^O-copper(II))] bis perchlorate dihydrate
Formula	C20 H44 Cl2 Cu3 N8 O16
Calculated formula	C20 H38 Cl2 Cu3 N8 O14
Title of publication	A new class of macrocycle capable of binding exogenous metals: synthesis, structure, magnetic and electrochemical properties of a Cu(II) trinuclear complex based upon 1,4,8,11-tetraazacyclotetradecane-2,3-dione [exoO2]cyclam †
Authors of publication	Cronin, Leroy; Mount, Andrew R.; Parsons, Simon; Robertson, Neil
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	12
Pages of publication	1925
a	8.6599 ± 0.0017 Å
b	16.907 ± 0.004 Å
c	12.784 ± 0.002 Å
α	90°
β	106.208 ± 0.019°
γ	90°
Cell volume	1797.3 ± 0.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179980 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027443.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 {}'	7027443.cif
95381	2014-01-28	cif/ Adding structures of 7027443 via cif-deposit CGI script.	7027443.cif