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_4073984
_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            'C31 H47 Cl O2 S2 Ti'
_chemical_formula_weight         599.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 104.801(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.968(3)
_cell_length_b                   12.0901(19)
_cell_length_c                   17.509(3)
_cell_measurement_temperature    273(2)
_cell_volume                     3268.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26489
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.496
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       0.0052(5)
_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   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                6047
_reflns_number_total             8161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700785c-file002.cif
_cod_data_source_block           bl3
_cod_database_code               4073984