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_4118343
_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            'C184 H140 Cl8 N12 O24 Pd12'
_chemical_formula_weight         4463.48
_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                89.559(2)
_cell_angle_beta                 89.230(2)
_cell_angle_gamma                88.773(2)
_cell_formula_units_Z            2
_cell_length_a                   17.1241(6)
_cell_length_b                   20.2806(7)
_cell_length_c                   23.2979(9)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.117
_cell_measurement_theta_min      2.673
_cell_volume                     8088.3(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60924
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.8398
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       orange
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2178
_refine_ls_number_reflns         60924
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+5.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                45721
_reflns_number_total             60924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304401u_si_003.cif
_cod_data_source_block           dcp
_cod_database_code               4118343