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_1576571
_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 I O, C16 H36 N'
_chemical_formula_sum            'C63 H60 B2 F24 I N O'
_chemical_formula_weight         1451.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2hzrnx
_audit_creation_date             2024-01-03
_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                93.328(2)
_cell_angle_beta                 96.164(2)
_cell_angle_gamma                103.812(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8828(8)
_cell_length_b                   13.9447(8)
_cell_length_c                   17.7055(12)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    220.01
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.32
_cell_volume                     3296.8(4)
_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      220.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.734
_diffrn_reflns_theta_min         2.225
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7926.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         12532
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0375P)^2^+2.4089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11046
_reflns_number_total             12532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           mo_lxw_1_53_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_database_code               1576571
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C011 \\sim C011-C0
 with sigma of 0.02
 C4-C01I \\sim C3-C01I
 with sigma of 0.02
 C1B-C01D \\sim C1A-C01D
 with sigma of 0.02
 C5-C01P \\sim C1-C01P
 with sigma of 0.02
 C6-C00W \\sim C7-C00W
 with sigma of 0.02
3. Rigid bond restraints
 F23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2, F8, F7, F6, C011
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0, F5, F4, F0, C011
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, F12, F13, F14, C01I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3, F9, F10, F11, C01I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F18, F19, F1A, C1A, C01D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F15, F16, F17, C1B, C01D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F1D, C5, F1C, C01P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F20, C1, F21, F22, C01P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1F, F1G, C7, F1E, C00W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F24, F25, C6, C00W, F23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C0)=Sof(F0)=Sof(F4)=Sof(F5)=1-FVAR(1)
 Sof(C2)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Sof(C3)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(2)
 Sof(C4)=Sof(F12)=Sof(F13)=Sof(F14)=FVAR(2)
 Sof(F15)=Sof(F16)=Sof(F17)=Sof(C1B)=1-FVAR(3)
 Sof(F18)=Sof(F19)=Sof(F1A)=Sof(C1A)=FVAR(3)
 Sof(F21)=Sof(F22)=Sof(F20)=Sof(C1)=1-FVAR(4)
 Sof(F1B)=Sof(F1C)=Sof(F1D)=Sof(C5)=FVAR(4)
 Sof(F23)=Sof(F24)=Sof(F25)=Sof(C6)=1-FVAR(5)
 Sof(F1E)=Sof(F1F)=Sof(F1G)=Sof(C7)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C012(H01K,H01L), C014(H01M,H01N), C01A(H01P,H01Q), C01M(H01R,
 H01S), C01N(H01T,H01U), C01R(H01V,H01W), C01S(H01X,H01Y), C01T(H01Z,H),
 C01U(H01,HA), C01V(H1,HB), C02D(H02J,H02K)
7.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C010(H010), C015(H015), C016(H016),
 C017(H017), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01O(H01O)
7.c Idealised Me refined as rotating group:
 C01J(H01A,H01B,H01C), C01Y(H01D,H01I,H01J), C020(H02A,H02B,H02C), C024(H02D,
 H02E,H02F), C029(H02G,H02H,H02I), C02F(H02L,H02M,H02N)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              80922
_shelx_hkl_checksum              71997
_shelx_fab_checksum              82172
_olex2_submission_special_instructions 'No special instructions were received'