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_4109476
_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            'C25 H31 N Si Ti'
_chemical_formula_weight         421.50
_chemical_name_systematic
; 
 ? 
;
_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                84.112(1)
_cell_angle_beta                 77.999(1)
_cell_angle_gamma                78.688(1)
_cell_formula_units_Z            4
_cell_length_a                   9.2143(5)
_cell_length_b                   12.9784(6)
_cell_length_c                   19.545(1)
_cell_measurement_temperature    173(2)
_cell_volume                     2237.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13670
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       needles
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0005(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.6112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                6819
_reflns_number_total             8714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070061ysi20070104_010616_3.cif
_cod_data_source_block           3a
_cod_database_code               4109476