Crystallography Open Database

Information card for entry 4314713

Preview

Coordinates	4314713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 Cl6 Hg3 N2 S4
Calculated formula	C24 H34 Cl6 Hg3 N2 S4
SMILES	[Hg]12(Cl)([Cl][Hg](Cl)(Cl)Cl)[S]3Cc4cccc(C[S]1CC[NH]2CC3)c4.[Hg]12(Cl)[S]3Cc4cccc(C[S]1CC[NH]2CC3)c4
Title of publication	Discrete Mercury(II) Complexes, One-Dimensional and Palladium(II)-Mediated Two-Dimensional Silver(I) Coordination Polymers of NS2-Macrocycle: Synthesis and Structural Characterization
Authors of publication	Sunhong Park; So Young Lee; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1238 - 1244
a	17.081 ± 0.0011 Å
b	8.2239 ± 0.0006 Å
c	24.7326 ± 0.0017 Å
α	90°
β	96.725 ± 0.001°
γ	90°
Cell volume	3450.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179227 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/47.	4314713.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314713.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314713.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314713.cif
7856	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314713 via cif-deposit CGI script.	4314713.cif