Oxidative C(sp3)-H bond cleavage, C-C and C[double bond, length as m-dash]C coupling at a boron center with O2 as the oxidant mediated by platinum(II)
S. Pal; P. Y. Zavalij; A. N. Vedernikov; Chem.Commun. 50 (2014) 5376–; doi:10.1039/C3CC47445C

data_7112650
_publ_section_title
;
 Oxidative C(sp3)-H bond cleavage, C-C and C[double bond, length as
 m-dash]C coupling at a boron center with O2 as the oxidant mediated by
 platinum(II)
;
_journal_name_full               Chem.Commun.
_journal_page_first              5376
_journal_paper_doi               10.1039/C3CC47445C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C18 H24 B N2, Cl, 0.41(O)'
_chemical_formula_sum            'C18 H24 B Cl N2 O0.41'
_chemical_formula_weight         321.18
_chemical_name_common            'Organic salt'
_chemical_name_systematic
;
Organic salt
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                79.680(2)
_cell_angle_beta                 80.340(2)
_cell_angle_gamma                89.731(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4357(8)
_cell_length_b                   13.7411(14)
_cell_length_c                   15.5693(15)
_cell_measurement_reflns_used    8573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.8
_cell_volume                     1749.8(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  Apex2
_computing_structure_refinement  SHELXL-2012
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31045
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684.8
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+1.3840P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5548
_reflns_number_total             6145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc47445c.txt
_cod_data_source_block           2326
_cod_database_code               7112650
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.970
_diffrn_reflns_sigmai/neti       0.0203