Crystallography Open Database

Information card for entry 7216033

Preview

Coordinates	7216033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H49 Cl3 N6
Calculated formula	C35 H49 Cl3 N6
SMILES	c12ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(C(C)(C)c5cc(c[nH]5)C1(C)C)[nH]4)[nH]3)[nH]2.CCn1cc[n+](c1)C.[Cl-].C(Cl)Cl
Title of publication	Organic salt inclusion: the first crystal structures of anion complexes of N-confused calix[4]pyrrole
Authors of publication	Bates, Gareth W.; Kostermans, Maarten; Dehaen, Wim; Gale, Philip A.; Light, Mark E.
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	444
a	10.5513 ± 0.0019 Å
b	15.868 ± 0.002 Å
c	10.5844 ± 0.0019 Å
α	90°
β	100.578 ± 0.006°
γ	90°
Cell volume	1742 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for significantly intense reflections	0.1866
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7203397
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180491 (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 7/21/60.	7216033.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	7216033.cif
114074	2014-05-21	cif/ Adding structures of 7216033, 7216034 via cif-deposit CGI script.	7216033.cif