Modulating halide leaving-group trends through recognition by bisboranes
Liu, Tong-Tong; Li, Xiao-Wen; Cui, Yun-Shu; Deng, Zi-Hao; Liu, Feng; Zhai, Dan-Dan; Shi, Zhang-Jie; Chemical Science  (2026) –; doi:10.1039/D5SC10013E

data_1576569
_publ_section_title
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 Modulating halide leaving-group trends through recognition by bisboranes.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6949
_journal_page_last               6955
_journal_paper_doi               10.1039/d5sc10013e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C22 H9 B F12'
_chemical_formula_sum            'C20 H9 B3 F12'
_chemical_formula_weight         509.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2hzrmw
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-01-04 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3734(5)
_cell_length_b                   11.8595(3)
_cell_length_c                   15.6482(4)
_cell_measurement_reflns_used    6566
_cell_measurement_temperature    152.72
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.97
_cell_volume                     4134.70(17)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      152.72
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.487
_diffrn_reflns_theta_min         3.968
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1000 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8991.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0750P)^2^+5.6291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3015
_reflns_number_total             3797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           cu_ltt_2_177_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_database_code               1576569
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-B1
 1.38 with sigma of 0.02
 F8-F10 \\sim F8-F12 \\sim F10-F12 \\sim F13-F14 \\sim F13-F15 \\sim F14-F15
 with sigma of 0.04
 C23-F8 \\sim C23-F10 \\sim C23-F12 \\sim C23-C16 \\sim C23-F13 \\sim C23-F14
\\sim C23-F15
 with sigma of 0.02
 F7-F9 \\sim F7-F11 \\sim F9-F11 \\sim F9A-F7A \\sim F9A-F11A \\sim F7A-F11A
 with sigma of 0.04
 C22-F7 \\sim C22-F9 \\sim C22-F11 \\sim C22-C11 \\sim C22-F9A \\sim C22-F7A
\\sim C22-F11A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F8, F10, F12, C16, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13, F14, F15, C16, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F11A, F7A, F9A, C22, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F7, C22, F11, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(1)
 Sof(F8)=Sof(F10)=Sof(F12)=FVAR(1)
 Sof(F9A)=Sof(F7A)=Sof(F11A)=1-FVAR(2)
 Sof(F7)=Sof(F9)=Sof(F11)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C19(H19)
;
_shelx_res_checksum              15369
_shelx_hkl_checksum              22546
_olex2_submission_special_instructions 'No special instructions were received'