Marked Counteranion Effects on Single-Site Olefin Polymerization Processes. Correlations of Ion Pair Structure and Dynamics with Polymerization Activity, Chain Transfer, and Syndioselectivity
Ming-Chou Chen; John A. S. Roberts; Tobin J. Marks; Journal of the American Chemical Society 126 (2004) 4605–4625; doi:10.1021/ja036288k

data_4112407
_publ_section_title
;
 Marked Counteranion Effects on Single-Site Olefin Polymerization
 Processes. Correlations of Ion Pair Structure and Dynamics with
 Polymerization Activity, Chain Transfer, and Syndioselectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4605
_journal_page_last               4625
_journal_paper_doi               10.1021/ja036288k
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C58 H21 Al F28 Zr'
_chemical_formula_weight         1367.95
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.4710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4939(10)
_cell_length_b                   19.6187(12)
_cell_length_c                   16.9722(10)
_cell_measurement_temperature    153(2)
_cell_volume                     5075.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46570
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.95286
_exptl_absorpt_correction_T_min  0.92539
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                8033
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036288ksi20030528_124158.cif
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