Crystallography Open Database

Information card for entry 4070838

Preview

Coordinates	4070838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H73 B Ru3
Calculated formula	C61 H73 B Ru3
SMILES	[Ru]12345678([Ru]9%10%11%12%13%14%15%16([Ru]%17%18%19%20%211(C29)([CH](C%12([CH]%11=[CH]3%10)C)=[CH]4%17)[c]1([c]%21([c]%20([c]%19([c]%181C)C)C)C)C)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Insertion of Acetylene and Nitriles into a Ru‒C Bond of a Dicationic Triruthenium Complex Having a μ~3~-η^3^-C~3~ Ring: Formation of Six-Membered Ruthenacycles on a Triruthenium Core
Authors of publication	Takao, Toshiro; Moriya, Makoto; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1044 - 1054
a	11.3369 ± 0.0005 Å
b	13.8483 ± 0.0007 Å
c	17.3975 ± 0.0007 Å
α	70.706 ± 0.002°
β	86.346 ± 0.003°
γ	82.148 ± 0.0019°
Cell volume	2553.3 ± 0.2 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178597 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08.	4070838.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 {}'	4070838.cif
107642	2014-03-21	cif/4/07/ (saulius@koala.ibt.lt) Merging bibliography updates into the rest of the 10.1021/om701066b structures.	4070838.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070838.cif
42741	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070836, 4070837, 4070838 via cif-deposit CGI script.	4070838.cif