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_1576567
_publ_section_title
;
 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         'C47 H24 B2 F24 O'
_chemical_formula_sum            'C47 H24 B2 F24 O'
_chemical_formula_weight         1082.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2hzrw4
_audit_creation_date             2024-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-04 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.611(3)
_cell_length_b                   15.358(2)
_cell_length_c                   28.047(6)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    152.91
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      3.16
_cell_volume                     10601(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      152.91
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            158376
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.692
_diffrn_reflns_theta_max         66.692
_diffrn_reflns_theta_min         3.151
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1244 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8657.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         9337
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0839P)^2^+3.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8278
_reflns_number_total             9337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           cu_ltt_2_168_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_database_code               1576567
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01F-F01O \\sim C01F-F1
 with sigma of 0.02
 C01F-F01P \\sim C01F-F2
 with sigma of 0.02
 C01F-F022 \\sim C01F-F0
 with sigma of 0.02
 F01E-C01W \\sim F01F-C01W
 with sigma of 0.02
 F01K-C01W \\sim F3-C01W
 with sigma of 0.02
 C01W-F021 \\sim C01W-F4
 with sigma of 0.02
 F005-C01M \\sim F11-C01M
 with sigma of 0.02
 F00F-C01M \\sim F00G-C01M
 with sigma of 0.02
 F00N-C01M \\sim F00O-C01M
 with sigma of 0.02
 F008-C01S \\sim F12-C01S
 with sigma of 0.02
 F01J-C01S \\sim F13-C01S
 with sigma of 0.02
 F01N-C01S \\sim F14-C01S
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C01F, F01O, F01P, F022, C00K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01F, F1, F2, F0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01W, F01F, F3, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F01E, F01K, C01W, F021
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C016
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F01E, F01O, F01P, F01K, F022, F021, C016
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F005, F00F, F00N, C01M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01M, F11, F00G, F00O
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01S, F12, F13, F14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F008, F01J, F01N, C01S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F6, F7, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F5, F24, F40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: F005(0.8) F008(0.5) F00F(0.8) F00N(0.8) F01E(0.5) F01J(0.5)
 F01K(0.5) F01N(0.5) F01O(0.5) F01P(0.5) F021(0.5) F022(0.5) F1(0.5) F2(0.5)
 F0(0.5) F01F(0.5) F3(0.5) F4(0.5) F11(0.2) F00G(0.2) F00O(0.2) F12(0.5)
 F13(0.5) F14(0.5) F5(0.5) F24(0.5) F40(0.5) F6(0.5) F7(0.5) F8(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012),
 C013(H013), C017(H017), C019(H019), C01B(H01B), C01G(H01G), C01H(H01H)
5.b Idealised Me refined as rotating group:
 C01X(H01A,H01C,H01D), C01Z(H01E,H01F,H01I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              98053
_shelx_hkl_checksum              87872
_shelx_fab_checksum              37969
_olex2_submission_special_instructions 'No special instructions were received'