Polarity Reversal Catalysis in Radical Reductions of Halides by N-Heterocyclic Carbene Boranes
Xiangcheng Pan; Emmanuel Lacôte; Jacques Lalevée; Dennis P. Curran; Journal of the American Chemical Society 134 (2012) 5669–5674; doi:10.1021/ja300416f

data_4117740
_publ_section_title
;
 Polarity Reversal Catalysis in Radical Reductions of Halides by
 N-Heterocyclic Carbene Boranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5669
_journal_page_last               5674
_journal_paper_doi               10.1021/ja300416f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C4 H10 B N3'
_chemical_formula_sum            'C4 H10 B N3'
_chemical_formula_weight         110.96
_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                 100.463(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4755(11)
_cell_length_b                   4.6745(5)
_cell_length_c                   12.6976(13)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      3.26
_cell_volume                     669.80(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7448
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.24
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       columnar
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                1286
_reflns_number_total             2211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300416f_si_001.cif
_cod_data_source_block           xpan425s
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4117740