Crystallography Open Database

Information card for entry 4302975

Preview

Coordinates	4302975.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCN-20
Formula	C42 H24 Cu3 O15
Calculated formula	C42 H24 Cu3 O15
Title of publication	A Large-Surface-Area Boracite-Network-Topology Porous MOF Constructed from a Conjugated Ligand Exhibiting a High Hydrogen Uptake Capacity
Authors of publication	Xi-Sen Wang; Shengqian Ma; Daqiang Yuan; Ji Woong Yoon; Young Kyu Hwang; Jong-San Chang; Xiaoping Wang; Mads Ry Jørgensen; Yu-Sheng Chen; Hong-Cai Zhou
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7519 - 7521
a	37.23 ± 0.009 Å
b	37.23 ± 0.009 Å
c	37.23 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	51603 ± 2 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	4
Space group number	209
Hermann-Mauguin space group symbol	F 4 3 2
Hall space group symbol	F 4 2 3
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.4428 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179067 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/29.	4302975.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 {}'	4302975.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302975.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302975.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' ) &	4302975.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4302975.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302975.cif