Nickel-Catalyzed Stereoselective Arylboration of Unactivated Alkenes
Logan, Kaitlyn M.; Sardini, Stephen R.; White, Sean D.; Brown, M. Kevin; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b12160

data_4126903
_publ_section_title
;
 Nickel-Catalyzed Stereoselective Arylboration of Unactivated Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12160
_journal_year                    2017
_chemical_formula_moiety         'C18 H25 B O4'
_chemical_formula_sum            'C18 H25 B O4'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 70.910(7)
_cell_angle_gamma                87.124(8)
_cell_formula_units_Z            2
_cell_length_a                   9.246(2)
_cell_length_b                   9.675(2)
_cell_length_c                   10.403(2)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.58
_cell_volume                     869.3(3)
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
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_computing_structure_solution    'SHELX (Bruker, 2016)'
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_diffrn_detector                 'CCD area detector'
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_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
'0.50 degree frames measured for 50 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8836
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      2.246
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1239
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3309
_refine_ls_wR_factor_ref         0.3487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2029
_reflns_number_total             3057
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           17156
_cod_database_code               4126903
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              30661
_shelx_hkl_checksum              47169