Distiboranes based on <i>ortho</i>-phenylene backbones as bidentate Lewis acids for fluoride anion chelation.
You, Di; Zhou, Benyu; Hirai, Masato; Gabbaï, François P; Organic & biomolecular chemistry 19 (2021) 4949–4957; doi:10.1039/d1ob00536g

data_7158049
_publ_section_title
;
 Distiboranes based on <i>ortho</i>-phenylene backbones as bidentate Lewis
 acids for fluoride anion chelation.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4949
_journal_page_last               4957
_journal_paper_doi               10.1039/d1ob00536g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C58 H24 F16 O4 Sb2, 3(C H2 Cl2)'
_chemical_formula_sum            'C61 H30 Cl6 F16 O4 Sb2'
_chemical_formula_weight         1587.05
_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_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.953(12)
_cell_angle_beta                 89.387(11)
_cell_angle_gamma                81.840(11)
_cell_formula_units_Z            2
_cell_length_a                   10.646(10)
_cell_length_b                   12.039(12)
_cell_length_c                   22.80(2)
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.39
_cell_volume                     2892(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34288
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         13683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0266P)^2^+3.8444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11366
_reflns_number_total             13683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00536g2.cif
_cod_data_source_block           i_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7158045--7158050.cif.'
_cod_database_code               7158049
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
 Sof(Cl5B)=Sof(Cl6B)=1-FVAR(2)
 Sof(Cl5A)=Sof(Cl6A)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60A(H60A,H60B), C61A(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_shelx_res_checksum              69383
_olex2_submission_special_instructions 'No special instructions were received'