Activation of Hydrogen and Hydrogenation Catalysis by a Borenium Cation
Jeffrey M. Farrell; Jillian A. Hatnean; Douglas W. Stephan; Journal of the American Chemical Society 134 (2012) 15728–15731; doi:10.1021/ja307995f

data_4118704
_publ_section_title
;
 Activation of Hydrogen and Hydrogenation Catalysis by a Borenium Cation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15728
_journal_page_last               15731
_journal_paper_doi               10.1021/ja307995f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C47.55 H36.65 B2 Cl0.45 F20 N2'
_chemical_formula_weight         1053.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.7720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1615(4)
_cell_length_b                   17.6859(3)
_cell_length_c                   17.4851(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4537.89(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2134
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0703P)^2^+5.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                6719
_reflns_number_total             7981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307995f_si_002_2.cif
_cod_data_source_block           jf018_0m
_cod_original_cell_volume        4537.89(17)
_cod_database_code               4118704