Titanium Complexes of Tridentate Aminebiphenolate Ligands Containing Distinct N-Alkyls: Profound N-Substituent Effect on Ring-Opening Polymerization Catalysis
Lan-Chang Liang; Sheng-Ta Lin; Chia-Cheng Chien; Inorganic Chemistry 52 (2013) 1780–1786; doi:10.1021/ic301551v

data_4333798
_publ_section_title
;
 Titanium Complexes of Tridentate Aminebiphenolate Ligands Containing
 Distinct N-Alkyls: Profound N-Substituent Effect on Ring-Opening
 Polymerization Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1780
_journal_page_last               1786
_journal_paper_doi               10.1021/ic301551v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C39 H65 N O4 Ti'
_chemical_formula_sum            'C39 H65 N O4 Ti'
_chemical_formula_weight         659.82
_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                72.253(6)
_cell_angle_beta                 72.868(6)
_cell_angle_gamma                75.706(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0381(11)
_cell_length_b                   12.2070(12)
_cell_length_c                   17.6583(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2133.0(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+6.9774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                5667
_reflns_number_total             7279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301551v_si_002_2.cif
_cod_data_source_block           a12837_2c
_cod_database_code               4333798