Bimetallic Effects in Homopolymerization of Styrene and Copolymerization of Ethylene and Styrenic Comonomers: Scope, Kinetics, and Mechanism
Neng Guo; Charlotte L. Stern; Tobin J. Marks; Journal of the American Chemical Society 130 (2008) 2246–2261; doi:10.1021/ja076407m

data_4107435
_publ_section_title
;
 Bimetallic Effects in Homopolymerization of Styrene and Copolymerization
 of Ethylene and Styrenic Comonomers: Scope, Kinetics, and Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2246
_journal_page_last               2261
_journal_paper_doi               10.1021/ja076407m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C62.50 H76 N2 Si2 Ti2'
_chemical_formula_sum            'C62.5 H76 N2 Si2 Ti2'
_chemical_formula_weight         1007.23
_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                97.363(3)
_cell_angle_beta                 101.480(3)
_cell_angle_gamma                112.119(2)
_cell_formula_units_Z            2
_cell_length_a                   12.299(2)
_cell_length_b                   16.117(3)
_cell_length_c                   16.873(3)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.31
_cell_volume                     2959.5(9)
_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 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15176
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker-AXS, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.374
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         15176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1494P)^2^+0.9920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                12744
_reflns_number_total             15176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076407m-file001.cif
_cod_data_source_block           s29s
_cod_original_cell_volume        2959.5(8)
_cod_original_formula_sum        'C62.50 H76 N2 Si2 Ti2'
_cod_database_code               4107435