A Sterically Expanded "Constrained Geometry Catalyst" for Highly Active Olefin Polymerization and Copolymerization: An Unyielding Comonomer Effect
Levi J. Irwin; Joseph H. Reibenspies; Stephen A. Miller; Journal of the American Chemical Society 126 (2004) 16716–16717; doi:10.1021/ja044678g

data_4113329
_publ_section_title
;
 A Sterically Expanded "Constrained Geometry Catalyst" for Highly Active
 Olefin Polymerization and Copolymerization: An Unyielding Comonomer
 Effect
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16716
_journal_page_last               16717
_journal_paper_doi               10.1021/ja044678g
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C39 H61 Cl2 N O Si Zr'
_chemical_formula_weight         750.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 109.199(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.079(6)
_cell_length_b                   11.723(3)
_cell_length_c                   14.917(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3976.6(16)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9932
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                4632
_reflns_number_total             6238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044678gsi20040902_032826.cif
_cod_data_source_block           sm68
_cod_original_cell_volume        3976.4(16)
_cod_database_code               4113329