Crystallography Open Database

Information card for entry 7217353

Preview

Coordinates	7217353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H74 Cs6 N6 O28 Pd3
Calculated formula	C60 H54 Cs6 N6 O28 Pd3
Title of publication	Solid-state cis‒trans isomerism in bis(oxamato)palladate(ii) complexes: synthesis, structural studies and catalytic activity
Authors of publication	Fortea-Pérez, Francisco R.; Marino, Nadia; Armentano, Donatella; De Munno, Giovanni; Julve, Miguel; Stiriba, Salah-Eddine
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	30
Pages of publication	6971
a	24.874 ± 0.005 Å
b	24.355 ± 0.005 Å
c	26.539 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	16077 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.2282
Weighted residual factors for all reflections included in the refinement	0.2592
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7216175
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180504 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/73.	7217353.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	7217353.cif
121441	2014-08-06	cif/ Adding structures of 7217350, 7217351, 7217352, 7217353, 7217354 via cif-deposit CGI script.	7217353.cif