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_7158050
_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 H20 F20 O4 Sb2'
_chemical_formula_sum            'C58 H20 F20 O4 Sb2'
_chemical_formula_weight         1404.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-02-23
_audit_creation_method
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   31.5033(13)
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_cell_measurement_temperature    100.15
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_cell_measurement_theta_min      2.37
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_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
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_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       35
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_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            174917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.456
_diffrn_reflns_theta_min         2.181
_diffrn_source_current           1.0
_diffrn_source_power             0.05
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.132
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_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.203(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         17887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0393P)^2^+5.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                16478
_reflns_number_total             17887
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7158045--7158050.cif.'
_cod_database_code               7158050
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.797(16)
 0.203(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C8'(H8'), C9(H9), C9'(H9'), C10(H10), C10'(H10'), C11(H11),
 C11'(H11'), C12(H12), C12'(H12'), C14(H14), C14'(H14'), C15(H15), C15'(H15'),
 C16(H16), C16'(H16'), C17(H17), C17'(H17'), C18(H18), C18'(H18'), C20(H20),
 C20'(H20'), C21(H21), C21'(H21'), C22(H22), C22'(H22'), C23(H23), C23'(H23'),
 C24(H24), C24'(H24'), C26(H26), C26'(H26'), C27(H27), C27'(H27'), C28(H28),
 C28'(H28'), C29(H29), C29'(H29'), C30(H30), C30'(H30')
;
_shelx_res_checksum              64865
_olex2_submission_special_instructions 'No special instructions were received'