Insights into the Formation of Borabenzene Adducts via Ligand Exchange Reactions and TMSCl Elimination from Boracyclohexadiene Precursors
Légaré, Marc-André; Bélanger-Chabot, Guillaume; De Robillard, Guillaume; Languérand, André; Maron, Laurent; Fontaine, Frédéric-Georges; Organometallics  (2014) 140618164232002–; doi:10.1021/om500524j

data_4083705
_publ_section_title
;
 Insights into the Formation of Borabenzene Adducts via Ligand Exchange
 Reactions and TMSCl Elimination from Boracyclohexadiene Precursors
;
_journal_name_full               Organometallics
_journal_page_first              140618164232002
_journal_paper_doi               10.1021/om500524j
_journal_year                    2014
_chemical_formula_moiety         'C11 H20 B P '
_chemical_formula_sum            'C11 H20 B P'
_chemical_formula_weight         194.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 126.401(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.277(5)
_cell_length_b                   6.1405(11)
_cell_length_c                   17.939(3)
_cell_measurement_reflns_used    1033
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.65
_cell_measurement_theta_min      2.82
_cell_volume                     2507.1(8)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \w
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11258
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2027
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+2.7756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1380
_reflns_number_total             2027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500524j_si_002.cif
_cod_data_source_block           gbc035_p1
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      c_1_2/c_1
_cod_original_formula_sum        'C11 H20 B P '
_cod_database_code               4083705