Deprotonation and Addition Reactions of Frustrated Lewis Pairs with Alkynes
Dureen, Meghan A.; Brown, Christopher C.; Stephan, Douglas W.; Organometallics 29 (2010) 6594–; doi:10.1021/om1009044

data_4067207
_publ_section_title
;
 Deprotonation and Addition Reactions of Frustrated Lewis Pairs with
 Alkynes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6594
_journal_paper_doi               10.1021/om1009044
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C44.5 H27 B Cl F10 P'
_chemical_formula_weight         828.89
_chemical_name_systematic
; 
 ? 
;
_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                87.183(3)
_cell_angle_beta                 74.873(2)
_cell_angle_gamma                65.677(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6158(5)
_cell_length_b                   10.9157(5)
_cell_length_c                   18.9691(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1929.35(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.59
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         19019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0699P)^2^+0.4861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                14243
_reflns_number_total             19019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1009044_si_002.cif
_cod_data_source_block           Ph3P(Ph)CC(H)BPh(C6F5)2
_cod_original_cell_volume        1929.35(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44.50 H27 B Cl F10 P'
_cod_database_code               4067207