[(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_4081768
_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_moiety         'C52 H36 B2 Cl2 N4, 2(Al Cl4), C H2 Cl2'
_chemical_formula_sum            'C53 H38 Al2 B2 Cl12 N4'
_chemical_formula_weight         1231.85
_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                102.496(6)
_cell_angle_beta                 100.181(7)
_cell_angle_gamma                102.227(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0412(8)
_cell_length_b                   14.9099(9)
_cell_length_c                   20.4201(16)
_cell_measurement_reflns_used    8291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9870
_cell_measurement_theta_min      2.2700
_cell_volume                     2836.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24792
_diffrn_reflns_theta_full        74.91
_diffrn_reflns_theta_max         74.91
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    5.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1578P)^2^+0.4659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2392
_reflns_number_gt                7764
_reflns_number_total             10595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400463r_si_002.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081768