Titanium Ester Enolate Complex Supported by a Tetradentate Bis(phenolato) Ligand: Synthesis, Structure, and Activity in Methacrylate Polymerization
Lian, Bing; Spaniol, Thomas P.; Okuda, Jun; Organometallics 26 (2007) 6653–; doi:10.1021/om700785c

data_4073986
_publ_section_title
;
 Titanium Ester Enolate Complex Supported by a Tetradentate Bis(phenolato)
 Ligand: Synthesis, Structure, and Activity in Methacrylate Polymerization
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6653
_journal_paper_doi               10.1021/om700785c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C41 H66 O5 S2 Ti'
_chemical_formula_weight         750.96
_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                105.4805(15)
_cell_angle_beta                 94.0812(16)
_cell_angle_gamma                94.0877(16)
_cell_formula_units_Z            2
_cell_length_a                   10.8126(10)
_cell_length_b                   13.3683(12)
_cell_length_c                   16.3273(15)
_cell_measurement_reflns_used    3554
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2258.6(4)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31347
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon MULABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                5192
_reflns_number_total             11211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700785c-file002.cif
_cod_data_source_block           bl15
_cod_database_code               4073986