Crystallography Open Database

Information card for entry 4501250

Preview

Coordinates	4501250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl2 Hg O8 S2
Calculated formula	C18 H12 Cl2 Hg O8 S2
Title of publication	Mercury(II) Complexes Containing the [Hg(L)2]2‒, [Hg(L)(HL)]−, and [Hg(HL)2] Units [H2L = 3-(2-Chlorophenyl)-2-sulfanylpropenoic Acid]. Structural and Spectroscopic Effects of the Different Degrees of Ligand Protonation
Authors of publication	Casas, José S.; Collazo, Ricardo; Couce, María D.; García-Vega, Manuel; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5370
a	4.0068 ± 0.0001 Å
b	13.5443 ± 0.0004 Å
c	24.6328 ± 0.0007 Å
α	90°
β	90.326 ± 0.001°
γ	90°
Cell volume	1336.78 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0701
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
179543 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501250.cif
131843	2015-02-13	cod/ (robertas@burundukas) Changed comma in the number to a decimal point. Affected only values of '_cell_measurement_theta_min' and '_cell_measurement_theta_max'. codsql 'select codid, message from validation \ where message like "%_cell_measurement_theta_m%\"%,%\"%" ' -NB \ \| grep -P '"\d,\d"' \ \| awk '{print $1}' \| uniq \| codid2file \ \| xargs perl -i -pe \ 's/_cell_measurement_theta_m .* \K \b(\d+),(\d+)\b /$1.$2/xi'	4501250.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501250.cif
34826	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501248, 4501249, 4501250 via cif-deposit CGI script.	4501250.cif