Crystallography Open Database

Information card for entry 4072670

Preview

Coordinates	4072670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H71 B Ru3
Calculated formula	C59 H71 B Ru3
SMILES	[Ru]12345678([Ru]9%10%11%12%13%14%15([Ru]%16%17%18%19%201(C29)([C]1%10([CH]3%11[CH]4%161)C)[c]1([c]%20([c]%19([c]%18([c]%171C)C)C)C)C)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Redox-Induced Reversible Rearrangement of a Dimetallaallyl Ligand on the Trinuclear Cluster of Ruthenium. Mechanistic Aspects of Formation of the Face-Capping μ3-C3Ring on the Triruthenium Plane
Authors of publication	Takao, Toshiro; Moriya, Makoto; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	6
Pages of publication	1349
a	19.918 ± 0.004 Å
b	13.65 ± 0.002 Å
c	20.532 ± 0.004 Å
α	90°
β	115.466 ± 0.008°
γ	90°
Cell volume	5039.9 ± 1.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.032
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178615 (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 4/07/26.	4072670.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 {}'	4072670.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072670.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072670.cif
45947	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072670, 4072671, 4072672 via cif-deposit CGI script.	4072670.cif