Crystallography Open Database

Information card for entry 4340152

Preview

Coordinates	4340152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 As I3 Ir O3
Calculated formula	C28 H23 As I3 Ir O3
SMILES	[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C([Ir](C#[O])(C(=O)C)(I)(I)I)#[O]
Title of publication	Photochemical and time resolved spectroscopic studies of intermediates relevant to iridium-catalyzed methanol carbonylation: photoinduced CO migratory insertion.
Authors of publication	Volpe, Maurizio; Wu, Guang; Iretskii, Alexei; Ford, Peter C.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	4
Pages of publication	1861 - 1870
a	10.885 ± 0.005 Å
b	13.069 ± 0.006 Å
c	13.452 ± 0.007 Å
α	63.893 ± 0.007°
β	66.249 ± 0.007°
γ	85.134 ± 0.008°
Cell volume	1562.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179504 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/01.	4340152.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 {}'	4340152.cif
118652	2014-06-30	cif/ Adding structures of 4340152, 4340153, 4340154 via cif-deposit CGI script.	4340152.cif