Isospecific Living Polymerization of 1-Hexene by a Readily Available Nonmetallocene C2-Symmetrical Zirconium Catalyst
Edit Y. Tshuva; Israel Goldberg; Moshe Kol; Journal of the American Chemical Society 122 (2000) 10706–10707; doi:10.1021/ja001219g

data_4116218
_publ_section_title
;
 Isospecific Living Polymerization of 1-Hexene by a Readily Available
 Nonmetallocene C2-Symmetrical Zirconium Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10706
_journal_page_last               10707
_journal_paper_doi               10.1021/ja001219g
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         '2(C48 H68 N2 O2 Zr).3(C7 H8)'
_chemical_formula_sum            'C117 H160 N4 O4 Zr2'
_chemical_formula_weight         1868.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.9940(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0080(5)
_cell_length_b                   11.9200(3)
_cell_length_c                   29.7910(7)
_cell_measurement_reflns_used    19001
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      1.66
_cell_volume                     10472.6(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 degree Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19001
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.252
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       plates
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         19001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.386
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                13463
_reflns_number_total             19001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001219g.cif
_cod_data_source_block           mk41
_cod_database_code               4116218