Crystallography Open Database

Information card for entry 7112593

Preview

Coordinates	7112593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.54 H26.38 Cu6 N8.3 O30
Calculated formula	C53.5365 H26.184 Cu6 N8.304 O30
Title of publication	'Click'-extended nitrogen-rich metal-organic frameworks and their high performance in CO2-selective capture
Authors of publication	Pei-Zhou Li; Xiao-Jun Wang; Kang Zhang; Anjaiah Nalaparaju; Ruyi Zou; Ruqiang Zou; Jianwen Jiang; Yanli Zhao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4683
a	49.188 ± 0.0006 Å
b	37.4243 ± 0.0004 Å
c	16.0489 ± 0.0002 Å
α	90°
β	103.491 ± 0.001°
γ	90°
Cell volume	28728 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.3133
Weighted residual factors for all reflections included in the refinement	0.3201
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Duplicate of	7112282
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112593.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 {}'	7112593.cif
124580	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs -i sh -c ' ID1=$(echo {} \| awk "{print \$1}"); \ ID2=$(echo {} \| awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)'	7112593.cif
111331	2014-04-21	cif/ Adding structures of 7112591, 7112592, 7112593 via cif-deposit CGI script.	7112593.cif