Crystallography Open Database

Information card for entry 7027031

Preview

Coordinates	7027031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H21 Ir O10 Ru3
Calculated formula	C38 H21 Ir O10 Ru3
SMILES	[Ir]1234([Ru]56([Ru]71(C#[O])(C#[O])(C#[O])[C]14([Ru]425(C#[O])(C#[O])([C]3(=[CH]4c2ccccc2)c2ccccc2)[C]671c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Triruthenium‒iridium clusters containing alkyne ligands: synthesis, structure, and catalytic implications of [(μ-H)IrRu3(CO)11(μ3-η2-PhCCPh)] and [IrRu3(CO)10(μ4-η2-PhCCPh)(μ-η2-PhCCHPh)]
Authors of publication	Ferrand, Vincent; Süss-Fink, Georg; Neels, Antonia; Stoeckli-Evans, Helen
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	22
Pages of publication	3825
a	9.7805 ± 0.0009 Å
b	10.961 ± 0.001 Å
c	18.1569 ± 0.0016 Å
α	83.294 ± 0.011°
β	85.845 ± 0.011°
γ	69.536 ± 0.01°
Cell volume	1810.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0469
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179976 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/70.	7027031.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7027031.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 {}'	7027031.cif
94919	2014-01-28	cif/ Adding structures of 7027029, 7027030, 7027031 via cif-deposit CGI script.	7027031.cif