Crystallography Open Database

Information card for entry 1508522

Preview

Coordinates	1508522.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mof325
Chemical name	Cu3[(Cu3O)(PyC)3(NO3)]2.(DEF)18(NMP)3(H2O)8
Formula	C24 H12 Cu9 N12 O23
Calculated formula	C24 H12 Cu9 N12 O23
Title of publication	Hydrogen Storage in New Metal‒Organic Frameworks
Authors of publication	Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2012
Journal volume	116
Journal issue	24
Pages of publication	13143
a	42.606 ± 0.003 Å
b	42.606 ± 0.003 Å
c	42.606 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	77341 ± 9 Å³
Cell temperature	258 ± 2 K
Ambient diffraction temperature	258 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.2157
Goodness-of-fit parameter for all reflections included in the refinement	0.67
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1507797
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508522.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	1508522.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508522.cif
72031	2013-01-21	cif/ Adding structures of 1508521, 1508522, 1508523, 1508524, 1508525 via cif-deposit CGI script.	1508522.cif