"Cationic" Suzuki-Miyaura Coupling with Acutely Base-Sensitive Boronic Acids.
Chen, Liye; Sanchez, Daniel R.; Zhang, Bufan; Carrow, Brad P.; Journal of the American Chemical Society 139 (2017) 12418–12421; doi:10.1021/jacs.7b07687

data_4131631
_publ_section_title
;
 &quot;Cationic&quot; Suzuki-Miyaura Coupling with Acutely Base-Sensitive
 Boronic Acids.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12418
_journal_page_last               12421
_journal_paper_doi               10.1021/jacs.7b07687
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C36 H49 Cl F P Pd'
_chemical_formula_weight         673.57
_chemical_name_common            LC7
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.0448(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0649(7)
_cell_length_b                   17.7723(12)
_cell_length_c                   17.2060(12)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.7010
_cell_measurement_theta_min      2.3430
_cell_volume                     3047.5(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80385
_diffrn_reflns_theta_full        33.74
_diffrn_reflns_theta_max         33.74
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'I\mS microfocus source'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         11972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+2.8273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                10164
_reflns_number_total             11972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07687_si_002.cif
_cod_data_source_block           PDJLC7
_cod_database_code               4131631
_shelx_res_checksum              21577
_shelx_hkl_checksum              18839