CO2-Mediatedortho-Lithiation ofN-Alkylanilines and Its Use for the Construction of Polymerization Catalysts
Wu, Chun Ji; Lee, Sang Hoon; Yu, Seung Tack; Na, Sung Jae; Yun, Hoseop; Lee, Bun Yeoul; Organometallics 27 (2008) 3907–; doi:10.1021/om800317v

data_4071690
_publ_section_title
;
 CO2-Mediatedortho-Lithiation ofN-Alkylanilines and Its Use for the
 Construction of Polymerization Catalysts
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3907
_journal_paper_doi               10.1021/om800317v
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C80 H68 B2 F30 N2 O3 Ti2'
_chemical_formula_weight         1792.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.10
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.093
_cell_length_b                   11.969
_cell_length_c                   24.561
_cell_measurement_temperature    293(2)
_cell_volume                     7815.550
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37322
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+3.7516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                6870
_reflns_number_total             8914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800317v-file004.cif
_cod_data_source_block           l
_cod_original_cell_volume        7815.4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071690