Crystallography Open Database

Information card for entry 7027111

Preview

Coordinates	7027111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H43 Cl3 N12 O13 Ru2 S2
Calculated formula	C57 H41 Cl3 N12 O13 Ru2 S2
SMILES	[Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1c2ccccc2sc1c1n3[n]2[Ru]34([n]5c(c6[n]3cccc6)cccc5)([n]3ccccc3c3[n]4cccc3)[n]3c(sc4ccccc34)c2c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Synthesis, structure, redox activity and spectroscopic properties of ruthenium(II) complexes with 3,5-bis(benzothiazol-2-yl)pyrazole, 3,5-bis(benzimidazol-2-yl)pyrazole and 2,2′-bipyridine as co-ligands
Authors of publication	Baitalik, Sujoy; Flörke, Ulrich; Nag, Kamalaksha
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	5
Pages of publication	719
a	11.489 ± 0.005 Å
b	41.653 ± 0.02 Å
c	13.086 ± 0.004 Å
α	90°
β	91.6 ± 0.02°
γ	90°
Cell volume	6260 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2109
Residual factor for significantly intense reflections	0.1073
Weighted residual factors for significantly intense reflections	0.2883
Weighted residual factors for all reflections included in the refinement	0.3827
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
179977 (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 7/02/71.	7027111.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 {}'	7027111.cif
95002	2014-01-28	cif/ Adding structures of 7027111 via cif-deposit CGI script.	7027111.cif