Synthesis, Structure, and Olefin Polymerization Activity of Titanium Complexes Bearing Asymmetric Tetradentate [OSNO]-Type Bis(phenolato) Ligands
Geert-Jan M. Meppelder; Hong-Tao Fan; Thomas P. Spaniol; Jun Okuda; Inorganic Chemistry 48 (2009) 7378–7388; doi:10.1021/ic900903b

data_4302872
_publ_contact_author
;       Jun Okuda
        Institute of Inorganic Chemistry
        RWTH Aachen University
        Landoltweg 1
        D-52074 Aachen
        Germany
;
_publ_contact_author_email       jun.okuda@ac.rwth-aachen.de
_publ_contact_author_fax         '+49 241 80 92644'
_publ_contact_author_phone       '+49 241 80 94645'
_publ_section_title
;
Synthesis, Structure, and Olefin Polymerization Activity of Titanium
Complexes Bearing Asymmetric Tetradentate [OSNO]-Type Bis(phenolato) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7378
_journal_page_last               7388
_journal_paper_doi               10.1021/ic900903b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H51 Cl2 N O2 S Ti'
_chemical_formula_sum            'C34 H51 Cl2 N O2 S Ti'
_chemical_formula_weight         656.62
_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                 107.390(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.406(2)
_cell_length_b                   14.6793(18)
_cell_length_c                   15.8086(19)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      2.60
_cell_volume                     3633.1(8)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1408
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31333
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9246
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0036(7)
_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   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0817P)^2^+0.9753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                3988
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900903b_si_002_1.cif
_cod_data_source_block           5b
_cod_database_code               4302872