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_4333797
_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
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1050(4)
_cell_length_b                   29.1731(9)
_cell_length_c                   12.5302(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3950.0(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26050
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+3.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5692
_reflns_number_total             6932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301551v_si_002_1.cif
_cod_data_source_block           a12962_2b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333797