Crystallography Open Database

Information card for entry 4078735

Preview

Coordinates	4078735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H76 B N Ru3
Calculated formula	C60 H76 B N Ru3
SMILES	[Ru]123456789([Ru]%10%11%12%13%14%15%16([H]8)([Ru]8%17%18%19%201([H]9)([H]%14)([CH]1[CH]%15=[CH]%16[CH]3=[N]2([CH]8=1)C)[c]1([c]%18([c]%19([c]%20([c]%171C)C)C)C)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Triruthenium Complexes Containing a Triply Bridging Pyridyl Ligand and Its Transformations to Face-Capping Pyridine and Perpendicularly Coordinated Pyridyl Ligands
Authors of publication	Takao, Toshiro; Kawashima, Takashi; Kanda, Hideyuki; Okamura, Rei; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	13
Pages of publication	4817
a	11.5539 ± 0.0017 Å
b	13.726 ± 0.003 Å
c	17.284 ± 0.004 Å
α	70.873 ± 0.01°
β	86.569 ± 0.01°
γ	81.514 ± 0.01°
Cell volume	2561.2 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178676 (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 4/07/87.	4078735.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 {}'	4078735.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078735.cif
66380	2012-09-09	cif/ Adding structures of 4078729, 4078730, 4078731, 4078732, 4078733, 4078734, 4078735 via cif-deposit CGI script.	4078735.cif