Synthesis and lewis acidity of fluorinated triaryl borates.
Alharbi, Mashael M.; van Ingen, Yara; Roldan, Alberto; Kaehler, Tanja; Melen, Rebecca L.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1820–1825; doi:10.1039/d2dt04095f

data_7712120
_publ_section_title
;
 Synthesis and lewis acidity of fluorinated triaryl borates.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1820
_journal_page_last               1825
_journal_paper_doi               10.1039/d2dt04095f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C18 H6 B F9 O3'
_chemical_formula_sum            'C18 H6 B F9 O3'
_chemical_formula_weight         452.04
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                69.358(6)
_cell_angle_beta                 69.479(6)
_cell_angle_gamma                72.094(7)
_cell_formula_units_Z            4
_cell_length_a                   11.3358(9)
_cell_length_b                   13.4129(11)
_cell_length_c                   13.6547(8)
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.1830
_cell_measurement_theta_min      4.1920
_cell_volume                     1779.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ORTEP, shelxl, Mercury, CorelDRaw'
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.850
_diffrn_reflns_theta_min         3.594
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.781
_exptl_crystal_size_mid          0.607
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0762
_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^)+(0.1556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4534
_reflns_number_total             6900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04095f2.cif
_cod_data_source_block           RM2242_a
_cod_depositor_comments
'Adding full bibliography for 7712118--7712120.cif.'
_cod_original_cell_volume        1779.1(3)
_cod_database_code               7712120
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              55385
_publcif_funding_html
;
;