Addition of Enamines or Pyrroles and B(C6F5)3“Frustrated Lewis Pairs” to Alkynes
Dureen, Meghan A.; Brown, Christopher C.; Stephan, Douglas W.; Organometallics 29 (2010) 6422–; doi:10.1021/om1008346

data_4067114
_publ_section_title
;
 Addition of Enamines or Pyrroles and B(C6F5)3&#x201C;Frustrated Lewis
 Pairs&#x201D; to Alkynes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6422
_journal_paper_doi               10.1021/om1008346
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C35 H21 B Cl2 F15 N'
_chemical_formula_weight         822.24
_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                 99.296(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2434(4)
_cell_length_b                   18.8844(9)
_cell_length_c                   19.6905(10)
_cell_measurement_temperature    150(2)
_cell_volume                     3392.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45971
_diffrn_reflns_theta_full        24.29
_diffrn_reflns_theta_max         24.29
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+5.3299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4177
_reflns_number_total             5497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1008346_si_002.cif
_cod_data_source_block           tBuNC4H4C(Ph)=CH(B(C6F5)3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4067114