Borenium-Catalyzed Hydroborations of Silyl-Substituted Alkenes and Alkynes with a Readily Available N-Heterocyclic Carbene–Borane
Boussonnière, Anne; Pan, Xiangcheng; Geib, Steven J.; Curran, Dennis P.; Organometallics 32 (2013) 7445–; doi:10.1021/om400932g

data_4082147
_publ_section_title
;
 Borenium-Catalyzed Hydroborations of Silyl-Substituted Alkenes and
 Alkynes with a Readily Available N-Heterocyclic Carbene--Borane
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7445
_journal_paper_doi               10.1021/om400932g
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C16 H25 B N2 Si'
_chemical_formula_weight         284.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.586(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.300(3)
_cell_length_b                   7.7161(10)
_cell_length_c                   12.3941(17)
_cell_measurement_temperature    173(2)
_cell_volume                     1691.5(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12873
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.428
_diffrn_reflns_theta_min         5.001
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.709
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.709
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                2164
_reflns_number_total             2725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400932g_si_002.cif
_cod_data_source_block           xp_0521
_cod_original_cell_volume        1691.6(4)
_cod_database_code               4082147
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.876
_shelxl_version_number           2013-3
_shelx_res_checksum              85542
_shelx_hkl_checksum              76895