ADC-Based Palladium Catalysts for Aqueous Suzuki‒Miyaura Cross-Coupling Exhibit Greater Activity than the Most Advantageous Catalytic Systems
Kinzhalov, Mikhail A.; Luzyanin, Konstantin V.; Boyarskiy, Vadim P.; Haukka, Matti; Kukushkin, Vadim Yu.; Organometallics 32 (2013) 5212–; doi:10.1021/om4007592

data_4081476
_publ_section_title
;
 ADC-Based Palladium Catalysts for Aqueous Suzuki--Miyaura Cross-Coupling
 Exhibit Greater Activity than the Most Advantageous Catalytic Systems
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_paper_doi               10.1021/om4007592
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C39 H44 Cl N5 O3 P Pd, Cl'
_chemical_formula_sum            'C39 H44 Cl2 N5 O3 P Pd'
_chemical_formula_weight         839.06
_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                103.382(5)
_cell_angle_beta                 92.886(5)
_cell_angle_gamma                112.918(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1340(9)
_cell_length_b                   13.8095(11)
_cell_length_c                   14.0057(19)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.45
_cell_measurement_theta_min      3.10
_cell_volume                     1905.7(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58521
_diffrn_reflns_theta_full        36.53
_diffrn_reflns_theta_max         36.53
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.188
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         18258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.8868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                15863
_reflns_number_total             18258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4007592_si_003.cif
_cod_data_source_block           38
_cod_database_code               4081476