(Butadiene)metallocene/B(C6F5)3 Pathway to Catalyst Systems for Stereoselective Methyl Methacrylate Polymerization: Evidence for an Anion Dependent Metallocene Catalyzed Polymerization Process
Joachim W. Strauch; Jean-Luc Fauré; Stéphane Bredeau; Cun Wang; Gerald Kehr; Roland Fröhlich; Heinrich Luftmann; Gerhard Erker; Journal of the American Chemical Society 126 (2004) 2089–2104; doi:10.1021/ja035739y

data_4112250
_publ_section_title
;
 (Butadiene)metallocene/B(C6F5)3 Pathway to Catalyst Systems for
 Stereoselective Methyl Methacrylate Polymerization: Evidence for an Anion
 Dependent Metallocene Catalyzed Polymerization Process
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2089
_journal_page_last               2104
_journal_paper_doi               10.1021/ja035739y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C16 H22 Cl2 Si Zr'
_chemical_formula_weight         404.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.39(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.939(1)
_cell_length_b                   12.730(1)
_cell_length_c                   15.109(1)
_cell_measurement_temperature    198(2)
_cell_volume                     1834.0(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandeburg, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7698
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.657
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.629
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0113P)^2^+14.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                3404
_reflns_number_total             4518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035739ysi20030422_120308.cif
_cod_data_source_block           erk1933
_cod_database_code               4112250