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_4081475
_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         'C22 H20 Cl4 N4 O2 Pd S, C H2 Cl2'
_chemical_formula_sum            'C23 H22 Cl6 N4 O2 Pd S'
_chemical_formula_weight         737.61
_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                111.7470(10)
_cell_angle_beta                 102.344(2)
_cell_angle_gamma                95.338(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6878(5)
_cell_length_b                   11.6902(4)
_cell_length_c                   11.7066(5)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.94
_cell_measurement_theta_min      2.28
_cell_volume                     1424.93(10)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49706
_diffrn_reflns_theta_full        38.00
_diffrn_reflns_theta_max         38.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.7759
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         15163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                13916
_reflns_number_total             15163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4007592_si_003.cif
_cod_data_source_block           37
_cod_database_code               4081475