Enhancement of Chain Growth and Chain Transfer Rates in Ethylene Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of B(C6F5)3to the Sulfonate Group
Cai, Zhengguo; Shen, Zhongliang; Zhou, Xiaoyuan; Jordan, Richard F.; ACS Catalysis 2 (2012) 1187–; doi:10.1021/cs300147c

data_4506120
_publ_section_title
;
 Enhancement of Chain Growth and Chain Transfer Rates in Ethylene
 Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of
 B(C6F5)3to the Sulfonate Group
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              1187
_journal_paper_doi               10.1021/cs300147c
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C72 H102 O6 P2 Pd2 S2'
_chemical_formula_weight         1402.40
_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                 131.536(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.934(4)
_cell_length_b                   10.371(2)
_cell_length_c                   25.392(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.52
_cell_volume                     3535.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33429
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4857
_reflns_number_total             6252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs300147c_si_003.cif
_cod_data_source_block           cpd2b
_cod_original_cell_volume        3535.2(12)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4506120