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_4083818
_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         'C18 H31 I O2 P2 Pd '
_chemical_formula_sum            'C18 H31 I O2 P2 Pd'
_chemical_formula_weight         574.69
_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                87.899(5)
_cell_angle_beta                 83.911(5)
_cell_angle_gamma                82.008(5)
_cell_formula_units_Z            4
_cell_length_a                   8.343(2)
_cell_length_b                   12.441(3)
_cell_length_c                   22.069(5)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2255.1(9)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9149
_diffrn_measured_fraction_theta_max 0.9166
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34260
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9484
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0000
_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         0.0420
_reflns_number_gt                8359
_reflns_number_total             9485
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060506bsi20060607_050040.cif
_cod_data_source_block           '__PdPiPriPr'
_cod_original_cell_volume        2255.0(8)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C18 H31 I O2 P2 Pd '
_cod_database_code               4083818