Crystallography Open Database

Information card for entry 7028048

Preview

Coordinates	7028048.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-bis(dimethylsulfoxide-S)-cis-(chloride)(carbonyl)(μ-chloride)(μ- dimethylsulfoxide-O,S) cis-bis(chloride)-cis-(dimethylsulfoxide-S)-carbonyl-di-ruthenium(II)
Formula	C10 H24 Cl4 O6 Ru2 S4
Calculated formula	C10 H24 Cl4 O6 Ru2 S4
SMILES	[Ru]1(Cl)(Cl)([Cl][Ru](Cl)([S](=O)(C)C)([S](=O)(C)C)([O]=[S]1(C)C)C#[O])([S](=O)(C)C)C#[O]
Title of publication	The first example of a double bridged diruthenium(II) complex containing the rare bridging S,O bidentate dimethyl sulfoxide ligand which defines a stable Ru‒Cl‒Ru‒S‒O five-membered ring
Authors of publication	Geremia, Silvano; Mestroni, Stefano; Calligaris, Mario; Alessio, Enzo
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	15
Pages of publication	2447
a	9.506 ± 0.001 Å
b	13.447 ± 0.001 Å
c	19.208 ± 0.003 Å
α	90°
β	91.19 ± 0.01°
γ	90°
Cell volume	2454.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1031
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179986 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/80.	7028048.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.	7028048.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 {}'	7028048.cif
97562	2014-01-29	cif/ Adding structures of 7028048 via cif-deposit CGI script.	7028048.cif