An Air-Stable Organoboron Compound, Dithienooxadiborepine: Preparation and Functionalization.
Yan, Qifan; Yin, Mengxuan; Chen, Cheng; Zhang, Yuankun; The Journal of organic chemistry 83 (2018) 9096–9102; doi:10.1021/acs.joc.8b01188

data_4035299
_publ_section_title
;
 An Air-Stable Organoboron Compound, Dithienooxadiborepine: Preparation
 and Functionalization.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9096
_journal_page_last               9102
_journal_paper_doi               10.1021/acs.joc.8b01188
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C26 H6 B2 Br2 F18 O S2'
_chemical_formula_weight         921.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7222(5)
_cell_length_b                   15.8690(6)
_cell_length_c                   17.8469(7)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50.565
_cell_measurement_theta_min      4.450
_cell_volume                     3173.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0501
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.818
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.059
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+5.5728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4309
_reflns_number_total             5896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b01188_si_001.cif
_cod_data_source_block           mo_d8v17564_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4035299
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.711
_shelxl_version_number           2013-4
_shelx_res_checksum              87047
_shelx_hkl_checksum              5107