Crystallography Open Database

Information card for entry 4511424

Preview

Coordinates	4511424.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Tetrakis(mu-adenine-kN3:kN9)bis(bromido)dicopper(II)]bromide- methanol (1/2)]
Formula	C22 H28 Br4 Cu2 N20 O2
Calculated formula	C20 H20 Br4 Cu2 N20
SMILES	c1nc(c2c3[n]1[Cu]14(Br)[n]5c6c(c(nc[n]6[Cu]([n]3c[nH]2)(Br)([n]2cnc(c3c2[n]1c[nH]3)N)[n]1c2c(c(nc[n]42)N)[nH]c1)N)[nH]c5)N.[Br-].[Br-]
Title of publication	Paddle-Wheel Shaped Copper(II)-Adenine Discrete Entities As Supramolecular Building Blocks To Afford Porous Supramolecular Metal‒Organic Frameworks (SMOFs)
Authors of publication	Thomas-Gipson, Jintha; Beobide, Garikoitz; Castillo, Oscar; Fröba, Michael; Hoffmann, Frank; Luque, Antonio; Pérez-Yáñez, Sonia; Román, Pascual
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4019
a	27.1979 ± 0.0009 Å
b	27.1979 ± 0.0009 Å
c	15.4999 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	9929.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1112
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2997
Weighted residual factors for all reflections included in the refinement	0.3107
Goodness-of-fit parameter for all reflections included in the refinement	1.234
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.	4511424.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 {}'	4511424.cif
122836	2014-09-06	cif/ Updating files of 4511424, 4511425, 4511426 Original log message: Adding full bibliography for 4511424--4511426.cif.	4511424.cif
118174	2014-06-27	cif/ Adding structures of 4511424, 4511425, 4511426 via cif-deposit CGI script.	4511424.cif