Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes
David C. Powers; Diego Benitez; Ekaterina Tkatchouk; William A. Goddard; Tobias Ritter; Journal of the American Chemical Society 132 (2010) 14092–14103; doi:10.1021/ja1036644

data_4103196
_publ_section_title
;
 Bimetallic Reductive Elimination from Dinuclear Pd(III) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14092
_journal_page_last               14103
_journal_paper_doi               10.1021/ja1036644
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac
;
[Pd (C2 H3 O2)2 (C13 H8 N)]2 . 2(C H2 Cl2)
;
_chemical_formula_moiety
;
((Pd 3+) (C2 H3 O2 1-)2 (C13 H8 N 1-))2, 2(C H2 Cl2)
;
_chemical_formula_structural
;
(Pd (C2 H3 O2)2 (C13 H8 N))2 2C H2 Cl2)
;
_chemical_formula_sum            'C36 H32 Cl4 N2 O8 Pd2'
_chemical_formula_weight         975.24
_chemical_name_common            DCP-IV-15
_chemical_name_systematic
; 
Bis(acetato)bis(\m~2~-acetato)-bis(10-benzo[<i>h</i>]quinolato)-
dipalladium(III) bis(dichloromethane) solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3668(4)
_cell_length_b                   17.4864(4)
_cell_length_c                   26.0050(6)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.31
_cell_volume                     7442.5(3)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006b), SADABS (Bruker AXS, 2004)              
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 840
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w scans, 694 0.5\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+6.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4318
_reflns_number_total             6548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja1036644_si_005.cif
_cod_data_source_block           tr046
_cod_database_code               4103196