Crystallography Open Database

Information card for entry 7217910

Preview

Coordinates	7217910.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(±)-2,7,12-tripropoxy-3,8,13-tris(4-pyridylcarboxy)-10,15- dihydro-5H-tribenzo[a,d,g]cyclononene]silver (I) cobalt(III) bis(dicarbollide) hydrate dimethylformamide
Formula	C59.5 H86.5 Ag B18 Co N5.5 O12.5
Calculated formula	C59.5 H84.5 Ag B18 Co N5.5 O12.5
Title of publication	Tuning the coordination chemistry of cyclotriveratrylene ligand pairs through alkyl chain aggregation
Authors of publication	Henkelis, James J.; Hardie, Michaele J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8138
a	10.324 ± 0.003 Å
b	18.828 ± 0.005 Å
c	21.852 ± 0.006 Å
α	69.016 ± 0.006°
β	84.428 ± 0.01°
γ	75.039 ± 0.01°
Cell volume	3831.4 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.2334
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Duplicate of	7216487
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.	7217910.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	7217910.cif
123185	2014-09-07	cif/ Adding structures of 7217910, 7217911, 7217912, 7217913 via cif-deposit CGI script.	7217910.cif