Activation of H<sub>2</sub> and Et<sub>3</sub>SiH by the Borinium Cation [Mes<sub>2</sub>B]<sup>+</sup>: Avenues to Cations [MesB(μ-H)<sub>2</sub>(μ-Mes)BMes]<sup>+</sup> and [H<sub>2</sub>B(μ-H)(μ-Mes)B(μ-Mes)(μ-H)BH<sub>2</sub>]<sup/>.
Bamford, Karlee L.; Qu, Zheng-Wang; Stephan, Douglas W.; Journal of the American Chemical Society 141 (2019) 6180–6184; doi:10.1021/jacs.9b02510

data_4128663
_publ_section_title
;
 Activation of H<sub>2</sub> and Et<sub>3</sub>SiH by the Borinium Cation
 [Mes<sub>2</sub>B]<sup>+</sup>: Avenues to Cations
 [MesB(\m-H)<sub>2</sub>(\m-Mes)BMes]<sup>+</sup> and
 [H<sub>2</sub>B(\m-H)(\m-Mes)B(\m-Mes)(\m-H)BH<sub>2</sub>]<sup/>.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6180
_journal_page_last               6184
_journal_paper_doi               10.1021/jacs.9b02510
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C48 H32 B4 F22'
_chemical_formula_weight         1069.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7541(18)
_cell_length_b                   20.7321(17)
_cell_length_c                   26.318(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.43
_cell_volume                     9141.5(16)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'ORTEP-3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            110670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.547
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+3.9191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7601
_reflns_number_total             11345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02510_si_003.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        9141.5(15)
_cod_database_code               4128663
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              10877
_shelx_hkl_checksum              80697