Fluorine-controlled C-H borylation of arenes catalyzed by a PSiN-pincer platinum complex
Jun Takaya; Shisei Ito; Hironori Nomoto; Narumasa Saito; Naohiro Kirai; Nobuharu Iwasawa; Chem.Commun. 51 (2015) 17662–; doi:10.1039/C5cc07263H

data_7118155
_publ_section_title
;
 Fluorine-controlled C-H borylation of arenes catalyzed by a PSiN-pincer
 platinum complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              17662
_journal_paper_doi               10.1039/C5cc07263H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C29 H41 F3 N O3 P Pt S Si'
_chemical_formula_weight         794.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-19 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5203(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8511(14)
_cell_length_b                   20.837(3)
_cell_length_c                   15.443(2)
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0134
_cell_volume                     3126.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37567
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.141
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.9419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                6143
_reflns_number_total             7148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07263h2.cif
_cod_data_source_block           1a'
_cod_original_cell_volume        3126.3(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7118155