Crystallography Open Database

Information card for entry 4001800

Preview

Coordinates	4001800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C288 H192 Cu48 I108.75 O240
Calculated formula	C288 H192 Cu48 I108.75 O240
Title of publication	Competitive I2Sorption by Cu-BTC from Humid Gas Streams
Authors of publication	Sava, Dorina F.; Chapman, Karena W.; Rodriguez, Mark A.; Greathouse, Jeffery A.; Crozier, Paul S.; Zhao, Haiyan; Chupas, Peter J.; Nenoff, Tina M.
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	13
Pages of publication	2591
a	25.9981 Å
b	26.2767 Å
c	26.5511 Å
α	90°
β	90°
γ	90°
Cell volume	18138.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Diffraction radiation wavelength	0.2128 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001800.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 {}'	4001800.cif
87859	2013-08-27	cif/ Adding structures of 4001800 via cif-deposit CGI script.	4001800.cif