Crystallography Open Database

Information card for entry 7051534

Preview

Coordinates	7051534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cl2 Hg N4 O2
Calculated formula	C18 H14 Cl2 Hg0.5 N4 O2
Title of publication	Molecular tectonics: generation of 2-D molecular networks by combination of coordination and hydrogen bonds
Authors of publication	Pansanel, Jérôme; Jouaiti, Abdelaziz; Ferlay, Sylvie; Wais Hosseini, Mir; Planeix, Jean-Marc; Kyritsakas, Nathalie
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	1
Pages of publication	71
a	8.3336 ± 0.0002 Å
b	9.2373 ± 0.0002 Å
c	11.4459 ± 0.0003 Å
α	90°
β	94.207 ± 0.005°
γ	90°
Cell volume	878.73 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.017
Weighted residual factors for all reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.022
Goodness-of-fit parameter for all reflections	1.507
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180069 (current)	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 7/05/15.	7051534.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051534.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051534.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7051534.cif
1649	2010-10-21	cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ \| while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N \| awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ \| tee ~/struct/cod/cif/redeposit-2006-RSC.log	7051534.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7051534.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7051534.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7051534.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051534.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7051534.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7051534.cif