Living Isospecific Styrene Polymerization by Chiral Benzyl Titanium Complexes That Contain a Tetradentate [OSSO]-Type Bis(phenolato) Ligand
Beckerle, Klaus; Manivannan, Ramanujachary; Spaniol, Thomas P.; Okuda, Jun; Organometallics 25 (2006) 3019–; doi:10.1021/om060047e

data_4075097
_publ_section_title
;
 Living Isospecific Styrene Polymerization by Chiral Benzyl Titanium
 Complexes That Contain a Tetradentate [OSSO]-Type Bis(phenolato) Ligand
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3019
_journal_paper_doi               10.1021/om060047e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C47.5 H62 O2 S2 Ti'
_chemical_formula_weight         777.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.389(5)
_cell_angle_beta                 102.912(5)
_cell_angle_gamma                103.148(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4075(18)
_cell_length_b                   15.683(3)
_cell_length_c                   16.292(3)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.24
_cell_volume                     2165.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25373
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0511P)^2^+0.6305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                6822
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060047esi20060117_123020.cif
_cod_data_source_block           rm1
_cod_original_formula_sum        'C47.50 H62 O2 S2 Ti'
_cod_database_code               4075097