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_4071689
_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            'C16 H19 Cl2 N Ti'
_chemical_formula_weight         344.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.8805(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1152(5)
_cell_length_b                   13.6101(5)
_cell_length_c                   13.2743(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1605.36(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15527
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+2.8565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2478
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800317v-file003.cif
_cod_data_source_block           l
_cod_original_cell_volume        1605.35(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4071689