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_1576570
_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         'C44 H18 B2 Cl F24, C16 H36 N'
_chemical_formula_sum            'C60 H54 B2 Cl F24 N'
_chemical_formula_weight         1302.11
_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.cc2hzrs1
_audit_creation_date             2023-08-03
_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                114.0050(10)
_cell_angle_beta                 91.9680(10)
_cell_angle_gamma                114.5440(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8297(4)
_cell_length_b                   15.9645(4)
_cell_length_c                   18.5999(6)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.27
_cell_volume                     3308.69(17)
_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      149.99
_diffrn_measured_fraction_theta_full 0.998
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.234
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9417.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         16465
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0877P)^2^+1.9345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13370
_reflns_number_total             16465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           mo_ltt_3_58_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_database_code               1576570
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01T-C0 \\sim C2-C01T
 with sigma of 0.02
 C3-C01Q \\sim C4-C01Q
 with sigma of 0.02
 C6-C01E \\sim C5-C01E
 with sigma of 0.02
 C7-C01G \\sim C8-C01G
 with sigma of 0.02
 C9-C1 \\sim C11-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C01T, F3, F4, F5, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F0, C01T, F1, F2, C0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01Q, F9, F10, C4, F11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F6, F7, C01Q, C3, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F12, F13, C5, F14, C01E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01G, F1A, F1B, F1C, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F18, C01G, F19, F20, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, C12, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F0)=Sof(F1)=Sof(F2)=Sof(C0)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(C2)=FVAR(1)
 Sof(F6)=Sof(F7)=Sof(C3)=Sof(F8)=1-FVAR(2)
 Sof(F9)=Sof(F10)=Sof(C4)=Sof(F11)=FVAR(2)
 Sof(F12)=Sof(F13)=Sof(C5)=Sof(F14)=1-FVAR(3)
 Sof(F15)=Sof(F16)=Sof(C6)=Sof(F17)=FVAR(3)
 Sof(F18)=Sof(F19)=Sof(F20)=Sof(C7)=1-FVAR(4)
 Sof(F1A)=Sof(F1B)=Sof(F1C)=Sof(C8)=FVAR(4)
 Sof(H1BC)=Sof(H1BD)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=1-FVAR(5)
 Sof(H1AA)=Sof(H1AB)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C015(H01A,H01C), C017(H01D,H01E), C018(H01F,H01G), C01A(H01H,
 H01J), C01F(H01K,H01M), C01O(H01N,H01O), C01S(H01P,H01Q), C021(H02A,H02B),
 C1(H1BC,H1BD), C1(H1AA,H1AB), C02G(H02I,H02J), C9(H9A,H9B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C016(H016), C019(H019), C01B(H01B), C01I(H01I), C01L(H01L), C01R(H01R)
6.c Idealised Me refined as rotating group:
 C024(H02C,H02D,H02E), C02F(H02F,H02G,H02H), C02I(H02K,H02L,H02M), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C)
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              94696
_shelx_hkl_checksum              84984
_shelx_fab_checksum              83534
_olex2_submission_special_instructions 'No special instructions were received'