To Probe the Origin of Activation Effect of Carboxylic Acid and (+)-NLE in Tridentated Titanium Catalyst Systems
Yu Yuan; Xin Li; Jie Sun; Kuiling Ding; Journal of the American Chemical Society 124 (2002) 14866–14867; doi:10.1021/ja0286775

data_4115391
_publ_section_title
;
 To Probe the Origin of Activation Effect of Carboxylic Acid and (+)-NLE
 in Tridentated Titanium Catalyst Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14866
_journal_page_last               14867
_journal_paper_doi               10.1021/ja0286775
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C62 H50 N2 O6 Ti'
_chemical_formula_weight         966.94
_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                102.5070(10)
_cell_angle_beta                 102.9490(10)
_cell_angle_gamma                91.9930(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5299(7)
_cell_length_b                   14.4200(9)
_cell_length_c                   17.4768(11)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.028
_cell_measurement_theta_min      4.721
_cell_volume                     2515.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15447
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1012
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.714
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.276
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                4221
_reflns_number_total             11104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0286775-5_s3_1.cif
_cod_data_source_block           racemic_crystal
_cod_database_code               4115391