Crystallography Open Database

Information card for entry 7027755

Preview

Coordinates	7027755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H63 O6 P3 Pd3 S3
Calculated formula	C63 H63 O6 P3 Pd3 S3
SMILES	[Pd]123([P](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)S(=O)(=O)[Pd]43([P](Cc3ccccc3)(Cc3ccccc3)Cc3ccccc3)S(=O)(=O)[Pd]24([P](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)S1(=O)=O
Title of publication	Reactivity of the palladium dimer [Pd2(μ-SO2)(μ-dba)(PBz3)2]. Syntheses and structural characterisation of [Pd3(μ-SO2)3(PBz3)3], [Pd2(μ-SO2)(μ-dppm)(PBz3)2], [Pd(SO2)(PBz3)2], [Pd3(μ-CO)2(μ-SO2)(PBz3)3] and [Pd3(μ-SO2)2(CNBut )2(PBz3)3] (Bz = benzyl) †
Authors of publication	Arifhodzic-Radojevic, Sanja; Burrows, Andrew D.; Choi, Nick; McPartlin, Mary; Mingos, D. Michael P.; Tarlton, Stephen V.; Vilar, Ramón
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	22
Pages of publication	3981
a	24.985 ± 0.002 Å
b	24.985 ± 0.002 Å
c	16.219 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8768.3 ± 1.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179983 (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 7/02/77.	7027755.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 {}'	7027755.cif
95738	2014-01-28	cif/ Adding structures of 7027755, 7027756, 7027757, 7027758 via cif-deposit CGI script.	7027755.cif