A Phosphine-Accelerated ArF‒Chloride Bond Activation Process by Palladium
Orbach, Meital; Zenkina, Olena V.; Diskin-Posner, Yael; Iron, Mark A.; van der Boom, Milko E.; Organometallics 32 (2013) 3074–; doi:10.1021/om400295p

data_4080866
_publ_section_title
;
 A Phosphine-Accelerated ArF--Chloride Bond Activation Process by
 Palladium
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3074
_journal_paper_doi               10.1021/om400295p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '4(C25 H36 F5 N P2 Pd)'
_chemical_formula_sum            'C100 H144 F20 N4 P8 Pd4'
_chemical_formula_weight         2455.55
_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                66.663(2)
_cell_angle_beta                 75.207(2)
_cell_angle_gamma                79.340(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8580(5)
_cell_length_b                   16.1553(6)
_cell_length_c                   16.4658(6)
_cell_measurement_reflns_used    43894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.55
_cell_volume                     2787.78(19)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker KappaApex2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43894
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         12416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+3.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                8587
_reflns_number_total             12416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400295p_si_002.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080866