PCP Pincer Palladium Complexes and Their Catalytic Properties: Synthesis via the Electrophilic Ligand Introduction Route
Kimura, Tsutomu; Uozumi, Yasuhiro; Organometallics 25 (2006) 4883–; doi:10.1021/om060506b

data_4083814
_publ_section_title
;
 PCP Pincer Palladium Complexes and Their Catalytic Properties:&#x00A0;
 Synthesis via the Electrophilic Ligand Introduction Route
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4883
_journal_paper_doi               10.1021/om060506b
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C43 H37 Cl2 I O2 P2 Pd '
_chemical_formula_sum            'C43 H37 Cl2 I O2 P2 Pd'
_chemical_formula_weight         951.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.175(12)
_cell_angle_beta                 94.556(9)
_cell_angle_gamma                99.764(12)
_cell_formula_units_Z            2
_cell_length_a                   11.877(10)
_cell_length_b                   12.266(10)
_cell_length_c                   13.875(11)
_cell_measurement_reflns_used    6422
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1985(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9256
_diffrn_measured_fraction_theta_max 0.9275
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16866
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.47
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8432
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                6638
_reflns_number_total             8433
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060506bsi20060607_050040.cif
_cod_data_source_block           '__PdPPhPPh'
_cod_original_cell_volume        1985.5(28)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C43 H37 Cl2 I O2 P2 Pd '
_cod_database_code               4083814