Crystallography Open Database

Information card for entry 4070757

Preview

Coordinates	4070757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H61 F6 O P Ru3
Calculated formula	C42 H61 F6 O P Ru3
SMILES	[Ru]123456789([H][Ru]8%10%11%12%13%14%15%16([CH]82[CH]2%15[Ru]%15%17%18%19%2018([H]9)([CH]2%16[C]3%10%15COC)[c]1([c]%20([c]%17([c]%18([c]%191C)C)C)C)C)[c]1([c]%14([c]%13([c]%12([c]%111C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].c1ccccc1
Title of publication	Introduction of a Methoxy Group into a Hydrocarbyl Ligand Derived from a Linear Alkane on a Triruthenium Cluster via Chemical Oxidation
Authors of publication	Takao, Toshiro; Moriya, Makoto; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	1
Pages of publication	18
a	15.0409 ± 0.0005 Å
b	12.3066 ± 0.0005 Å
c	23.1384 ± 0.0008 Å
α	90°
β	98.757 ± 0.0012°
γ	90°
Cell volume	4233 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0481
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178596 (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 4/07/07.	4070757.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 {}'	4070757.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070757.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070757.cif
42677	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070757 via cif-deposit CGI script.	4070757.cif