Crystallography Open Database

Information card for entry 7206008

7206007 << 7206008 >> 7206009

Preview

Coordinates	7206008.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Tetrakis(mu-adenine- kN3:kN9)bis(chlorido)dicopper(ii))chloride-methanol (1/2))
Chemical name	[Tetrakis(mu-adenine-kN3:kN9)bis(chlorido)dicopper(II)]chloride- methanol (1/2)]
Formula	C22 H28 Cl4 Cu2 N20 O2
Calculated formula	C20 H20 Cl4 Cu2 N20
SMILES	[Cu]123([n]4c5c(c(nc[n]5[Cu]([n]5cnc(c6c5[n]3c[nH]6)N)([n]3c5c(c(nc[n]15)N)[nH]c3)([n]1c3c(c(nc[n]23)N)[nH]c1)Cl)N)[nH]c4)Cl.[Cl-].[Cl-]
Title of publication	Porous supramolecular compound based on paddle-wheel shaped copper(ii)‒adenine dinuclear entities
Authors of publication	Thomas-Gipson, J.; Beobide, G.; Castillo, O.; Cepeda, J.; Luque, A.; Pérez-Yáñez, S.; Aguayo, A. T.; Román, P.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	3301
a	26.903 ± 0.002 Å
b	26.903 ± 0.002 Å
c	15.43 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	9671.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7206008.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 {}'	7206008.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206008.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206008.cif
21310	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7206007, 7206008 via cif-deposit CGI script.	7206008.cif