Bench-stable frustrated Lewis pair chemistry: fluoroborate salts as precatalysts for the C-H borylation of heteroarenes.
Légaré, Marc-André; Rochette, Étienne; Légaré Lavergne, Julien; Bouchard, Nicolas; Fontaine, Frédéric-Georges; Chemical communications (Cambridge, England) 52 (2016) 5387–5390; doi:10.1039/c6cc01267a

data_7124593
_publ_section_title
;
 Bench-stable frustrated Lewis pair chemistry: fluoroborate salts as
 precatalysts for the C-H borylation of heteroarenes.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5387
_journal_page_last               5390
_journal_paper_doi               10.1039/c6cc01267a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C16 H26 B F2 N O'
_chemical_formula_weight         297.19
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6884(7)
_cell_length_b                   13.7157(12)
_cell_length_c                   15.1094(13)
_cell_measurement_reflns_used    6209
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.9857
_cell_measurement_theta_min      2.7256
_cell_volume                     1576.1(2)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.173
_diffrn_reflns_theta_min         2.015
_diffrn_source                   'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4511
_reflns_number_total             5750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01267a2.cif
_cod_data_source_block           ER1006_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7124593
_shelxl_version_number           2014/6
_shelx_res_checksum              25733