Modelling fundamental arene-borane contacts: spontaneous formation of a dibromoborenium cation driven by interaction between a borane Lewis acid and an arene p system
Hassanatu B. Mansaray; Alexander D.R. Rowe; Nicholas Phillips; Jochen Niemeyer; Michael Kelly; David A. Addy; Joshua I. Bates; Simon Aldridge; Chem.Commun. 47 (2011) 12295–; doi:10.1039/c1cc15259a

data_7107054
_publ_section_title
;
 Modelling fundamental arene-borane contacts: spontaneous formation of a
 dibromoborenium cation driven by interaction between a borane Lewis acid
 and an arene p system
;
_journal_name_full               Chem.Commun.
_journal_page_first              12295
_journal_paper_doi               10.1039/c1cc15259a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C29 H29 B N O2, Al Cl4'
_chemical_formula_sum            'C29 H29 Al B Cl4 N O2'
_chemical_formula_weight         603.16
_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
_audit_creation_date             11-06-08
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                105.3386(12)
_cell_angle_beta                 107.5650(13)
_cell_angle_gamma                93.3676(13)
_cell_formula_units_Z            2
_cell_length_a                   9.2145(3)
_cell_length_b                   12.0905(4)
_cell_length_c                   14.8659(5)
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1505.32(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25940
_diffrn_reflns_theta_full        25.301
_diffrn_reflns_theta_max         25.301
_diffrn_reflns_theta_min         5.124
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       90(60)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.3142
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.0003140
_refine_ls_shift/su_mean         0.0000185
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P]
,where P=p(6)*max(Fo^2^,0) + (1-p(6))Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1781
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1777
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4415
_reflns_number_total             5396
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.38
_oxford_diffrn_Wilson_scale      1.92
_oxford_refine_ls_r_factor_ref   0.0668
_oxford_refine_ls_scale          0.809(4)
_oxford_reflns_number_all        5396
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '6081134 054armk11'
_cod_data_source_file            c1cc15259a.txt
_cod_data_source_block           '[LpyBcat][AlCl4]'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29 H29 Al1 B1 Cl4 N1 O2'
_cod_database_code               7107054