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_4115392
_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            'C61 H50 Cl2 N2 O4 Ti'
_chemical_formula_weight         993.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.1301(4)
_cell_length_b                   13.1301(4)
_cell_length_c                   50.308(2)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.516
_cell_measurement_theta_min      4.328
_cell_volume                     7511.1(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            39978
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68087
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             3108
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.545
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                4130
_reflns_number_total             9206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0286775-5_s3_2.cif
_cod_data_source_block           (S)-crystal
_cod_original_cell_volume        7511.2(4)
_cod_database_code               4115392