[(acridine)BCl2]+: A Borenium Cation That Is a Strong Boron- and Carbon-Based Lewis Acid
Clark, Ewan R.; Ingleson, Michael J.; Organometallics 32 (2013) 6712–; doi:10.1021/om400463r

data_4081767
_publ_section_title
;
 [(acridine)BCl2]+: A Borenium Cation That Is a Strong Boron- and
 Carbon-Based Lewis Acid
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6712
_journal_paper_doi               10.1021/om400463r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C13 H9 Al B Cl6 N'
_chemical_formula_weight         429.70
_chemical_name_systematic
; 
 ? 
;
_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                83.265(4)
_cell_angle_beta                 89.721(4)
_cell_angle_gamma                65.574(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6756(5)
_cell_length_b                   9.4614(5)
_cell_length_c                   12.0129(6)
_cell_measurement_temperature    100(2)
_cell_volume                     890.57(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7195
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    9.219
_exptl_absorpt_correction_T_max  0.4902
_exptl_absorpt_correction_T_min  0.2871
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.2684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2592
_reflns_number_total             3023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400463r_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        890.57(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081767