Mono(imidazolin-2-iminato) Titanium Complexes for Ethylene Polymerization at Low Amounts of Methylaluminoxane
Dana Shoken; Manab Sharma; Mark Botoshansky; Matthias Tamm; Moris S. Eisen; Journal of the American Chemical Society 135 (2013) 12592–12595; doi:10.1021/ja406925z

data_4120409
_publ_section_title
;
 Mono(imidazolin-2-iminato) Titanium Complexes for Ethylene Polymerization
 at Low Amounts of Methylaluminoxane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12592
_journal_page_last               12595
_journal_paper_doi               10.1021/ja406925z
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C21 H24 Cl3 N3 Ti'
_chemical_formula_weight         472.68
_chemical_name_common            'Moris-284 (Dana)'
_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                 91.700(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.815(2)
_cell_length_b                   16.2510(13)
_cell_length_c                   17.6820(13)
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    230(1)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.42
_cell_volume                     4829.7(8)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX2 DUO'
_diffrn_measurement_method       '\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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS V2008/1 (Bruker AXS)'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.104(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   3.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      3.398
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.1802
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4719
_refine_ls_wR_factor_ref         0.4927
_reflns_number_gt                5850
_reflns_number_total             7898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406925z_si_002.cif
_cod_data_source_block           Moris-284
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4120409