Crystallography Open Database

Information card for entry 4318186

Preview

Coordinates	4318186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Mo O6 S4
Calculated formula	C12 H16 Mo O6 S4
SMILES	[Mo]12345678(SS(=O)(=O)OC)(SS(=O)(=O)OC)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Insertion of SO2 into the S-S Bond of Cp2MoS2 and Cp2MoS2O To Give Molybdocene Dithiosulfate and Bis(O-alkylthiosulfates)
Authors of publication	Andrzej Z. Rys; Anne-Marie Lebuis; Alan Shaver; David N. Harpp
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3653 - 3655
a	8.3226 ± 0.0013 Å
b	8.4736 ± 0.0011 Å
c	12.3821 ± 0.0015 Å
α	87.803 ± 0.011°
β	77.758 ± 0.011°
γ	86.383 ± 0.012°
Cell volume	851.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4318186.cif
179261	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 4/31/81.	4318186.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 {}'	4318186.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318186.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318186.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' ) &	4318186.cif
14485	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318186 via cif-deposit CGI script.	4318186.cif