Crystallography Open Database

Information card for entry 4080777

Preview

Coordinates	4080777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 B2 Co F3 O3 Ru S
Calculated formula	C20 H26 B2 Co F3 O3 Ru S
SMILES	[Ru]123456789([C]%10%11([Co]%12%13%14%15%16%17%18([C]1([C]2%12([B]4%11%14C)C)([B]3%10%13C)C)[cH]1[cH]%15[cH]%18[cH]%16[cH]%171)C)[cH]1[cH]5[cH]6[cH]8[cH]9[cH]71.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Monocationic μ-Diborolyl Triple-Decker Complexes [CpCo(μ-1,3-C3B2Me5)M(ring)]+: Synthesis, Structures, and Electrochemistry
Authors of publication	Muratov, Dmitry V.; Romanov, Alexander S.; Timofeeva, Tatiana V.; Siebert, Walter; Corsini, Maddalena; Fedi, Serena; Zanello, Piero; Kudinov, Alexander R.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	9
Pages of publication	2713
a	8.747 ± 0.0009 Å
b	9.4004 ± 0.001 Å
c	15.1277 ± 0.0016 Å
α	73.368 ± 0.002°
β	74.926 ± 0.002°
γ	89.972 ± 0.003°
Cell volume	1147.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0656
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178696 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/07.	4080777.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 {}'	4080777.cif
87281	2013-07-14	cif/ Adding structures of 4080774, 4080775, 4080776, 4080777, 4080778 via cif-deposit CGI script.	4080777.cif