Penultimate Effect in Ethylene-Styrene Copolymerization and the Discovery of Highly Active Ethylene-Styrene Catalysts with Increased Styrene Reactivity
Daniel J. Arriola; Marilyn Bokota; Richard E. Campbell; Jerzy Klosin; Robert E. LaPointe; O. David Redwine; Ravi B. Shankar; Francis J. Timmers; Khalil A. Abboud; Journal of the American Chemical Society 129 (2007) 7065–7076; doi:10.1021/ja070061y

data_4109478
_publ_section_title
;
 Penultimate Effect in Ethylene-Styrene Copolymerization and the Discovery
 of Highly Active Ethylene-Styrene Catalysts with Increased Styrene
 Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7065
_journal_page_last               7076
_journal_paper_doi               10.1021/ja070061y
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C50 H54 K2 O4'
_chemical_formula_weight         797.13
_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                71.511(1)
_cell_angle_beta                 89.515(1)
_cell_angle_gamma                77.149(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8536(6)
_cell_length_b                   12.7084(7)
_cell_length_c                   18.994(1)
_cell_measurement_temperature    193(2)
_cell_volume                     2194.3(2)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19134
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       needles
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                5012
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070061ysi20070104_010616_5.cif
_cod_data_source_block           18
_cod_original_cell_volume        2194.2(2)
_cod_database_code               4109478