Crystallography Open Database

Information card for entry 7054333

Preview

Coordinates	7054333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 S
Calculated formula	C14 H12 N2 S
SMILES	S=c1n(cc2ccccn12)Cc1ccccc1
Title of publication	Effect of pyridyl substituents leading to the formation of green luminescent mercury(ii) coordination polymers, zinc(ii) dimers and a monomer
Authors of publication	Singh, Vikram; Kumar, Vinod; Gupta, Ajit N.; Drew, Michael G. B.; Singh, Nanhai
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3737
a	6.9071 ± 0.0012 Å
b	13.1487 ± 0.0019 Å
c	26.875 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2440.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1023
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7054225
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182221 (current)	2016-04-20	cif/7 Fixing Z values and formulae	7054333.cif
180097	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/43.	7054333.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	7054333.cif
121536	2014-08-07	cif/ Adding structures of 7054327, 7054328, 7054329, 7054330, 7054331, 7054332, 7054333, 7054334, 7054335, 7054336 via cif-deposit CGI script.	7054333.cif