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_4514023
_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 Cl F6 P5 Pd3 Sb'
_chemical_formula_weight         1747.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 93.0700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3747(12)
_cell_length_b                   16.9302(14)
_cell_length_c                   27.578(2)
_cell_measurement_temperature    296(2)
_cell_volume                     7168.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51068
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.6927
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0414P)^2^+4.1405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                7674
_reflns_number_total             12748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b02527_si_004.cif
_cod_data_source_block           aa
_cod_depositor_comments          'Adding full bibliography for 4514023.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4514023