Connecting Binuclear Pd(III) and Mononuclear Pd(IV) Chemistry by Pd-Pd Bond Cleavage
David C. Powers; Eunsung Lee; Alireza Ariafard; Melanie S. Sanford; Brian F. Yates; Allan J. Canty; Tobias Ritter; Journal of the American Chemical Society 134 (2012) 12002–12009; doi:10.1021/ja304401u

data_4118344
_publ_section_title
;
 Connecting Binuclear Pd(III) and Mononuclear Pd(IV) Chemistry by Pd-Pd
 Bond Cleavage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12002
_journal_page_last               12009
_journal_paper_doi               10.1021/ja304401u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C37 H34 Cl2 F6 N2 O10 Pd2'
_chemical_formula_weight         1064.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.313(2)
_cell_angle_beta                 73.0340(10)
_cell_angle_gamma                70.432(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0855(11)
_cell_length_b                   14.4631(15)
_cell_length_c                   14.9794(16)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.681
_cell_measurement_theta_min      2.218
_cell_volume                     1965.8(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18012
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.7262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.557
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+14.4388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                6042
_reflns_number_total             7391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304401u_si_004.cif
_cod_data_source_block           dcp
_cod_database_code               4118344