A Robust and Efficient Pd3 Cluster Catalyst for the Suzuki Reaction and Its Odd Mechanism
Fu, Fangyu; Xiang, Ji; Cheng, Hao; Cheng, Longjiu; Chong, Hanbao; Wang, Shuxin; Li, Peng; Wei, Shiqiang; Zhu, Manzhou; Li, Yadong; ACS Catalysis 7 (2017) 1860–; doi:10.1021/acscatal.6b02527

data_4514052
_publ_section_title
;
 A Robust and Efficient Pd3 Cluster Catalyst for the Suzuki Reaction and
 Its Odd Mechanism
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              1860
_journal_paper_doi               10.1021/acscatal.6b02527
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C78 H65 Br0.69 Cl0.31 F6 P5 Pd3 Sb'
_chemical_formula_weight         1778.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.693(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3662(17)
_cell_length_b                   16.9466(19)
_cell_length_c                   27.676(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.2235
_cell_measurement_theta_min      2.2785
_cell_volume                     7199.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52990
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_T_min  0.6998
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3522
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         13379
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                8885
_reflns_number_total             13379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b02527_si_003.cif
_cod_data_source_block           a
_cod_original_cell_volume        7199.1(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4514052