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_4128662
_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            'C51 H35 B3 F20'
_chemical_formula_weight         1060.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_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            4
_cell_length_a                   7.755(2)
_cell_length_b                   26.430(6)
_cell_length_c                   22.349(5)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.39
_cell_volume                     4580.8(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.737
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+1.7663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3382
_reflns_number_total             5066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02510_si_002.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        4580.9(19)
_cod_database_code               4128662
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              35377
_shelx_hkl_checksum              44654