Crystallography Open Database

Information card for entry 4319688

4319687 << 4319688 >> 4319689

Preview

Coordinates	4319688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 O S5 Sb
Calculated formula	C13 H13 O S5 Sb
Title of publication	Two Successive Single Crystal Phase Transitions Involving the Coordination Sphere of Antimony in PhSb(dmit), the First Organo-Antimony(III) Dithiolene Complex
Authors of publication	Narcis Avarvari; Eric Faulques; Marc Fourmigué
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2570 - 2577
a	12.613 ± 0.003 Å
b	8.9876 ± 0.0018 Å
c	15.109 ± 0.003 Å
α	90°
β	107.01 ± 0.03°
γ	90°
Cell volume	1637.8 ± 0.7 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
179276 (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 4/31/96.	4319688.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 {}'	4319688.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319688.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319688.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' ) &	4319688.cif
16489	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319688 via cif-deposit CGI script.	4319688.cif