Transition Metal-Free trans-Selective Alkynylboration of Alkynes.
Nogami, Marina; Hirano, Keiichi; Kanai, Misae; Wang, Chao; Saito, Tatsuo; Miyamoto, Kazunori; Muranaka, Atsuya; Uchiyama, Masanobu; Journal of the American Chemical Society 139 (2017) 12358–12361; doi:10.1021/jacs.7b06212

data_4131516
_publ_section_title
;
 Transition Metal-Free trans-Selective Alkynylboration of Alkynes.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12358
_journal_page_last               12361
_journal_paper_doi               10.1021/jacs.7b06212
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C19 H16 B Cl O2'
_chemical_formula_sum            'C19 H16 B Cl O2'
_chemical_formula_weight         322.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.6571(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.64157(13)
_cell_length_b                   17.0712(3)
_cell_length_c                   17.5424(5)
_cell_measurement_reflns_used    10843
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.62
_cell_volume                     1689.37(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18908
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         5.043
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3090
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[4.0000\s(Fo^2^) + 0.6000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                1646
_reflns_number_total             3090
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7b06212_si_002.cif
_cod_data_source_block           NGM-1-150
_cod_database_code               4131516