Crystallography Open Database

Information card for entry 7217586

Preview

Coordinates	7217586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Ca Cl2 N2 O
Calculated formula	C6 H6 Ca Cl2 N2 O
Title of publication	Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	32
Pages of publication	7452
a	18.1964 ± 0.0007 Å
b	8.1426 ± 0.0003 Å
c	3.9569 ± 0.0001 Å
α	90°
β	124.043 ± 0.002°
γ	90°
Cell volume	485.8 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Goodness-of-fit parameter for all reflections	1.222
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα
Duplicate of	7216633
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
205493 (current)	2018-01-23	cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files.	7217586.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7217586.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	7217586.cif
121493	2014-08-06	cif/ Adding structures of 7217586, 7217587 via cif-deposit CGI script.	7217586.cif