[(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_4081766
_publ_section_title
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 [(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         'C16 H10 N S, Al Cl4'
_chemical_formula_sum            'C16 H10 Al Cl4 N S'
_chemical_formula_weight         417.09
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_date             2013-04-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.417(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4674(4)
_cell_length_b                   12.0859(11)
_cell_length_c                   17.607(2)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      25.5660
_cell_measurement_theta_min      3.5580
_cell_volume                     1800.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9881
_diffrn_measured_fraction_theta_max 0.9881
_diffrn_measurement_details
;
  1 omega   35.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673  178.0000  -60.0000 50

  2 omega   39.00   79.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673 -123.0000 -156.0000 40

  3 omega  -11.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673   37.0000   60.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0116767000
_diffrn_orient_matrix_UB_12      -0.0519450000
_diffrn_orient_matrix_UB_13      -0.0180759000
_diffrn_orient_matrix_UB_21      -0.0066964000
_diffrn_orient_matrix_UB_22      0.0267231000
_diffrn_orient_matrix_UB_23      -0.0358750000
_diffrn_orient_matrix_UB_31      0.0827617000
_diffrn_orient_matrix_UB_32      -0.0052337000
_diffrn_orient_matrix_UB_33      -0.0037274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5709
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.09
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0842
_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^)+(0.0913P)^2^+3.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                1918
_reflns_number_total             3640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400463r_si_002.cif
_cod_data_source_block           amji19
_cod_database_code               4081766
_chemical_oxdiff_formula         'C19 H12 N1 B1 Cl2 S2'
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.054) H5(0.068) H9(0.072) H10(0.058) H2(0.056) H11(0.068)
 H12(0.059) H13(0.069) H14(0.07) H15(0.062)
 Fixed X: H1(0.6949) H5(1.2858) H9(0.2981) H10(1.1522) H2(0.7582) H11(1.1777)
 H12(0.6505) H13(0.4477) H14(0.4006) H15(0.9235)
 Fixed Y: H1(1.01) H5(0.9743) H9(0.7694) H10(0.8139) H2(0.6306) H11(1.1261)
 H12(0.5971) H13(0.9261) H14(0.6062) H15(1.1146)
 Fixed Z: H1(0.3163) H5(0.4565) H9(0.2818) H10(0.4627) H2(0.5202) H11(0.3904)
 H12(0.3812) H13(0.283) H14(0.3253) H15(0.3362)
;