Synthesis of Imidazolin-2-iminato Titanium Complexes Containing Aryloxo Ligands and Their Catalytic Performance in the Polymerization of α-Olefins
Shoken, Dana; Shimon, Linda J. W.; Tamm, Matthias; Eisen, Moris S.; Organometallics 35 (2016) 1125–; doi:10.1021/acs.organomet.6b00117

data_4088470
_publ_section_title
;
 Synthesis of Imidazolin-2-iminato Titanium Complexes Containing Aryloxo
 Ligands and Their Catalytic Performance in the Polymerization of
 \a-Olefins
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1125
_journal_paper_doi               10.1021/acs.organomet.6b00117
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C33 H40 Cl2 N3 O Ti'
_chemical_formula_sum            'C33 H40 Cl2 N3 O Ti'
_chemical_formula_weight         613.48
_chemical_name_common            'Moris342 (Dana)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 91.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.187(4)
_cell_length_b                   10.317(2)
_cell_length_c                   16.251(3)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.02
_cell_volume                     3383.5(11)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5327
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1164P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                2597
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00117_si_005.cif
_cod_data_source_block           Moris342
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088470