N-Heterocyclic Olefin Stabilized Borenium Cations
Wang, Yuzhong; Abraham, Mariham Y.; Gilliard, Robert J.; Sexton, Daniel R.; Wei, Pingrong; Robinson, Gregory H.; Organometallics 32 (2013) 6639–; doi:10.1021/om400539z

data_4081776
_publ_section_title
;
 N-Heterocyclic Olefin Stabilized Borenium Cations
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6639
_journal_paper_doi               10.1021/om400539z
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C43 H62 B Br3 N2 O2'
_chemical_formula_weight         889.49
_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                64.0300(10)
_cell_angle_beta                 89.490(2)
_cell_angle_gamma                83.418(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7406(12)
_cell_length_b                   15.0071(17)
_cell_length_c                   16.4133(18)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.003
_cell_measurement_theta_min      2.291
_cell_volume                     2360.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25784
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.014(2)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                3331
_reflns_number_total             8618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400539z_si_002.cif
_cod_data_source_block           y1_compound3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081776