Crystallography Open Database

Information card for entry 4509021

Preview

Coordinates	4509021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H7 Cl4 F8 Hg4 N O2
Calculated formula	C19 H7 Cl4 F8 Hg4 N O2
SMILES	[Hg](Cl)c1c([Hg]Cl)c(F)c(F)c(F)c1F.[Hg](Cl)c1c([Hg]Cl)c(F)c(F)c(F)c1F.O=N(=O)c1cc(ccc1)C
Title of publication	Preparation and Crystallography of 1,2-Bis(chloromercurio)tetrafluorobenzene Adducts with Nitrobenzene and Nitrotoluenes
Authors of publication	Yakovenko, Andrey A.; Gallegos, Jose H.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	66
a	7.0904 ± 0.0013 Å
b	35.056 ± 0.007 Å
c	11.14 ± 0.002 Å
α	90°
β	105.87 ± 0.003°
γ	90°
Cell volume	2663.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0651
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
179626 (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 4/50/90.	4509021.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 {}'	4509021.cif
97076	2014-01-29	cif/ Adding structures of 4509017, 4509018, 4509019, 4509020, 4509021 via cif-deposit CGI script.	4509021.cif