Preparing (Multi)Fluoroarenes as Building Blocks for Synthesis: Nickel-Catalyzed Borylation of Polyfluoroarenes via C-F Bond Cleavage.
Zhou, Jing; Kuntze-Fechner, Maximilian W; Bertermann, Rüdiger; Paul, Ursula S. D.; Berthel, Johannes H. J.; Friedrich, Alexandra; Du, Zhenting; Marder, Todd B.; Radius, Udo; Journal of the American Chemical Society 138 (2016) 5250–5253; doi:10.1021/jacs.6b02337

data_4130332
_publ_section_title
;
 Preparing (Multi)Fluoroarenes as Building Blocks for Synthesis:
 Nickel-Catalyzed Borylation of Polyfluoroarenes via C-F Bond Cleavage.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5250
_journal_page_last               5253
_journal_paper_doi               10.1021/jacs.6b02337
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C18 H26 B2 F2 O4'
_chemical_formula_sum            'C18 H26 B2 F2 O4'
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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   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 99.586(7)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   6.8480(14)
_cell_length_b                   45.132(9)
_cell_length_c                   9.3766(15)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.71
_cell_volume                     2857.5(9)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
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_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -57
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38452
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.771
_diffrn_reflns_theta_min         1.805
_diffrn_source                   'rotating-anode (Nonius FR-591)'
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
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_exptl_crystal_description       block
_exptl_crystal_F_000             1164
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_exptl_crystal_size_min          0.295
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_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0351P)^2^+3.0374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4959
_reflns_number_total             6088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b02337_si_002.cif
_cod_data_source_block           compound_3a
_cod_original_cell_volume        2857.5(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130332
_shelx_res_checksum              47804
_shelx_hkl_checksum              54028