C1-Symmetric Zirconium Complexes of [ONNO′]-Type Salan Ligands: Accurate Control of Catalyst Activity, Isospecificity, and Molecular Weight in 1-Hexene Polymerization
Cohen, Ad; Kopilov, Jacob; Goldberg, Israel; Kol, Moshe; Organometallics 28 (2009) 1391–; doi:10.1021/om801058w

data_4068727
_publ_section_title
;
 C1-Symmetric Zirconium Complexes of [ONNO&#x2032;]-Type Salan Ligands:
 Accurate Control of Catalyst Activity, Isospecificity, and Molecular
 Weight in 1-Hexene Polymerization
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1391
_journal_paper_doi               10.1021/om801058w
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C34 H54 Cl2 N2 O4 Zr, C5 H12'
_chemical_formula_sum            'C39 H66 Cl2 N2 O4 Zr'
_chemical_formula_weight         789.06
_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                 94.8897(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1736(2)
_cell_length_b                   15.2555(2)
_cell_length_c                   36.9388(5)
_cell_measurement_reflns_used    15694
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.13
_cell_volume                     8519.5(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f and \w 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45312
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         20076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                11535
_reflns_number_total             20076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801058w_si_002.cif
_cod_data_source_block           mk180
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068727