Crystallography Open Database

Information card for entry 4317360

Preview

Coordinates	4317360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 N6 O13 Zn4
Calculated formula	C54 H36 N6 O13 Zn4
Title of publication	Functional Mesoporous Metal-Organic Frameworks for the Capture of Heavy Metal Ions and Size-Selective Catalysis
Authors of publication	Qian-Rong Fang; Da-Qian Yuan; Julian Sculley; Jian-Rong Li; Zheng-Bo Han; Hong-Cai Zhou
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	11637 - 11642
a	27.3 ± 0.02 Å
b	27.3 ± 0.02 Å
c	27.3 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	20346 ± 3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.2763
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179253 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/73.	4317360.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 {}'	4317360.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317360.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317360.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317360.cif
10872	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317360 via cif-deposit CGI script.	4317360.cif