Synthesis, Isolation, and Characterization of an Organometallic Triiodopalladium(IV) Complex. Quantitative and Regioselective Synthesis of Two C-I Reductive Elimination Products
José Vicente; Aurelia Arcas; Francisco Juliá-Hernández; Delia Bautista; Inorganic Chemistry 50 (2011) 5339–5341; doi:10.1021/ic2006869

data_4325446
_publ_section_title
;
 Synthesis, Isolation, and Characterization of an Organometallic
 Triiodopalladium(IV) Complex. Quantitative and Regioselective Synthesis
 of Two C-I Reductive Elimination Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5339
_journal_page_last               5341
_journal_paper_doi               10.1021/ic2006869
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C11 H14 I3 O3 Pd n'
_chemical_formula_weight         695.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.154(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.328(4)
_cell_length_b                   13.261(5)
_cell_length_c                   13.698(5)
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.22
_cell_volume                     1667.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scan
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10864
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    6.668
_exptl_absorpt_correction_T_max  0.4151
_exptl_absorpt_correction_T_min  0.3278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.769
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    'ordered methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+4.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                3752
_reflns_number_total             3929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2006869_si_002.cif
_cod_data_source_block           fjf823s
_cod_original_formula_sum        'C11 H14 I3 n O3 Pd'
_cod_database_code               4325446