Aminoboration: Addition of B-N σ Bonds across C-C π Bonds.
Chong, Eugene; Blum, Suzanne A.; Journal of the American Chemical Society 137 (2015) 10144–10147; doi:10.1021/jacs.5b06678

data_4129468
_publ_section_title
;
 Aminoboration: Addition of B-N \s Bonds across C-C \p Bonds.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10144
_journal_page_last               10147
_journal_paper_doi               10.1021/jacs.5b06678
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C25 H31 B Br N O5 S'
_chemical_formula_weight         548.29
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.2273(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1308(9)
_cell_length_b                   19.2458(10)
_cell_length_c                   18.6533(10)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.32
_cell_volume                     5888.1(5)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/7'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.312
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.6648
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.465
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+2.5436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10471
_reflns_number_total             12992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06678_si_002.cif
_cod_data_source_block           sab14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129468
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.586
_shelx_res_checksum              430
_shelx_hkl_checksum              77259
_shelx_fab_checksum              44798