Reactions of Boron-Derived Radicals with Nucleophiles.
Longobardi, Lauren E.; Zatsepin, Pavel; Korol, Roman; Liu, Lei; Grimme, Stefan; Stephan, Douglas W.; Journal of the American Chemical Society 139 (2017) 426–435; doi:10.1021/jacs.6b11190

data_4125381
_publ_section_title
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 Reactions of Boron-Derived Radicals with Nucleophiles.
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_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              426
_journal_page_last               435
_journal_paper_doi               10.1021/jacs.6b11190
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C39 H38 B Cl2 F10 O2 P'
_chemical_formula_weight         841.37
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   16.403(3)
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_cell_measurement_reflns_used    2973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.35
_cell_volume                     7829(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  kappa
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
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_diffrn_reflns_theta_max         27.421
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_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6869
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.778
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0655P)^2^+4.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4703
_reflns_number_total             8790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            6-ortho.cif
_cod_data_source_block           ortho
_cod_depositor_comments
'Adding full bibliography for 4125374--4125385.cif.'
_cod_database_code               4125381
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.972
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_shelx_hkl_checksum              51686