Reactions of Boron-Substituted N-Heterocyclic Carbene Boranes with Triflic Acid. Isolation of a New Dihydroxyborenium Cation
Solovyev, Andrey; Geib, Steven J.; Lacôte, Emmanuel; Curran, Dennis P.; Organometallics 31 (2012) 54–; doi:10.1021/om201260b

data_4068226
_publ_section_title
;
 Reactions of Boron-Substituted N-Heterocyclic Carbene Boranes with
 Triflic Acid. Isolation of a New Dihydroxyborenium Cation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              54
_journal_paper_doi               10.1021/om201260b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C28 H38 B F3 N2 O5 S'
_chemical_formula_weight         582.47
_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                69.981(10)
_cell_angle_beta                 77.435(12)
_cell_angle_gamma                86.115(12)
_cell_formula_units_Z            4
_cell_length_a                   11.596(6)
_cell_length_b                   15.429(8)
_cell_length_c                   19.414(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3185(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         11079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                5874
_reflns_number_total             11079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201260b_si_001.cif
_cod_data_source_block           as82_03s
_cod_database_code               4068226