Crystallography Open Database

Information card for entry 4501248

Preview

Coordinates	4501248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Cl2 Hg N2 O4 S2
Calculated formula	C30 H42 Cl2 Hg N2 O4 S2
SMILES	[Hg]12(SC(=C\c3c(cccc3)Cl)/C(=O)O1)S/C(=C\c1c(cccc1)Cl)C(O2)=O.[NH2+](C(C)C)C(C)C.[NH2+](C(C)C)C(C)C
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	13.1497 ± 0.001 Å
b	14.2074 ± 0.0011 Å
c	18.4957 ± 0.0014 Å
α	90°
β	97.294 ± 0.002°
γ	90°
Cell volume	3427.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1866
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	0.74
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.	4501248.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4501248.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501248.cif
34826	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501248, 4501249, 4501250 via cif-deposit CGI script.	4501248.cif