Crystallography Open Database

Information card for entry 7027619

Preview

Coordinates	7027619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Cl N O3 P Ru S2
Calculated formula	C29 H31 Cl N O3 P Ru S2
SMILES	[Ru]12(Cl)([N](=Cc3c(O1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)([S](=O)(C)C)[S](=O)(C)C
Title of publication	Complexes of ruthenium with tridentate [P,N,O] ligands
Authors of publication	Bhattacharyya, Pravat; Loza, Maria L.; Parr, Jonathan; Slawin, Alexandra M. Z.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	2917
a	9.5381 ± 0.0002 Å
b	12.0819 ± 0.0002 Å
c	13.0204 ± 0.0002 Å
α	76.461 ± 0.001°
β	82.001 ± 0.001°
γ	80.014 ± 0.001°
Cell volume	1429.02 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for all reflections	0.0837
Weighted residual factors for significantly intense reflections	0.0765
Goodness-of-fit parameter for all reflections	1.063
Goodness-of-fit parameter for significantly intense reflections	1.057
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
179982 (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 7/02/76.	7027619.cif
171415	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with the value '-' from multiple entries.	7027619.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.	7027619.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 {}'	7027619.cif
95550	2014-01-28	cif/ Adding structures of 7027619, 7027620, 7027621, 7027622 via cif-deposit CGI script.	7027619.cif