Synthesis of fluorinated amphoteric organoborons via iodofluorination of alkynyl and alkenyl MIDA boronates.
Fan, Wen-Xin; Li, Ji-Lin; Lv, Wen-Xin; Yang, Ling; Li, Qingjiang; Wang, Honggen; Chemical communications (Cambridge, England) 56 (2020) 82–85; doi:10.1039/c9cc08386c

data_7125430
_publ_section_title
;
 Synthesis of fluorinated amphoteric organoborons via iodofluorination of
 alkynyl and alkenyl MIDA boronates.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              82
_journal_page_last               85
_journal_paper_doi               10.1039/c9cc08386c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C14 H16 B F I N O4'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.020(2)
_cell_angle_gamma                90
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_cell_length_c                   10.9261(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1526.59(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0205
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_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    16.743
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_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.171
_refine_diff_density_min         -1.021
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_refine_ls_extinction_coef       0.00058(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0322
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+2.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2947
_reflns_number_total             3120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08386c2.cif
_cod_data_source_block           fanwx_190911_2
_cod_depositor_comments
'Adding full bibliography for 7125428--7125430.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125430
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.082
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_shelx_res_checksum              3810