Crystallography Open Database

Information card for entry 7204898

7204897 << 7204898 >> 7204899

Preview

Coordinates	7204898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 Hg N2 S4
Calculated formula	C6 H12 Hg N2 S4
Title of publication	Molecular architecture and supramolecular association in the zinc-triad 1,1-dithiolates. Steric control as a design element in crystal engineering?
Authors of publication	Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	21
Pages of publication	101
a	17.308 ± 0.001 Å
b	7.558 ± 0.003 Å
c	9.978 ± 0.002 Å
α	90°
β	113.24 ± 0.01°
γ	90°
Cell volume	1199.4 ± 0.5 Å³
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Duplicate of	7204897
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296841 (current)	2024-12-11	Corrected the '_atom_site_attached_hydrogens' data item values in entries 7204894-7204898 by setting all the values to '0' after consulting the original publication. Prior to this change the 'Hg(1)' atom site was incorrectly marked as having 1 attached hydrogen atom.	7204898.cif
209427	2018-08-07	cif/7/20/48/ Adding missing _atom_type_symbol data values in entries 7204894, 7204896, 7204897, 7204898.	7204898.cif
208197	2018-06-08	cif/7/20/ Updating space group information in entries 7204894, 7204895, 7204896, 7204897, 7204898, 7204900.	7204898.cif
208195	2018-06-08	cif/7/20/ Removing symmetrically equivalent atoms in entries 7204894, 7204895, 7204897, 7204898, 7204899, 7204900 after consulting the original publication.	7204898.cif
180379	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/48.	7204898.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204898.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	7204898.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204898.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204898.cif