Nucleophilic borylation of fluorobenzenes with reduced arylboranes
Budy, Hendrik; Prey, Sven E.; Buch, Christoph D.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Chemical Communications  (2021) –; doi:10.1039/D1CC06225E

data_7129378
_publ_section_title
;
 Nucleophilic borylation of fluorobenzenes with reduced arylboranes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06225E
_journal_year                    2021
_chemical_formula_moiety         'C46 H50 B2 F4, 2(C12 H30 Li O6), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H126 B2 F4 Li2 O14'
_chemical_formula_weight         1399.28
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.374(3)
_cell_angle_gamma                90
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_cell_length_c                   18.5193(7)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
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_cell_volume                     4131.4(3)
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_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_min         3.320
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
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_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            'light yellow'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7265
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_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1218
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+5.4826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2594
_refine_ls_wR_factor_ref         0.2732
_reflns_Friedel_coverage         0.000
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_reflns_number_total             7265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06225e2.cif
_cod_data_source_block           wa2997
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129378
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_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              84723