Crystallography Open Database

Information card for entry 4319149

4319148 << 4319149 >> 4319150

Preview

Coordinates	4319149.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp~2~Mo(dmit)
Chemical name	[2,3-disulfanyl-4,5-dithiole-2-thione][[bis(η^5^cyclopentadienyl)] molybdenum[V]
Formula	C13 H10 Mo S5
Calculated formula	C13 H10 Mo S5
SMILES	[Mo]123456789(SC%10SC(=S)SC=%10S1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	A Density Functional Study of the Highly Adaptable Molecular Structure of Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional Antiferromagnet to Spin Ladder
Authors of publication	Benoît Domercq; Claude Coulon; Marc Fourmigué
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	371 - 378
a	28.959 ± 0.006 Å
b	6.627 ± 0.003 Å
c	20.916 ± 0.004 Å
α	90°
β	132.77 ± 0.03°
γ	90°
Cell volume	2947 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1754
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for all reflections	0.1387
Weighted residual factors for significantly intense reflections	0.1055
Goodness-of-fit parameter for all reflections	0.972
Goodness-of-fit parameter for significantly intense reflections	1.111
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
179271 (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 4/31/91.	4319149.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319149.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 {}'	4319149.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319149.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319149.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' ) &	4319149.cif
15881	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319149 via cif-deposit CGI script.	4319149.cif