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_7712118
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 94.514(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0890(3)
_cell_length_b                   11.6330(3)
_cell_length_c                   17.9172(4)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.5820
_cell_measurement_theta_min      3.7650
_cell_volume                     3343.04(13)
_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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13847
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.948
_diffrn_reflns_theta_min         3.846
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.400
_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    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043
_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     559
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0494P)^2^+0.5023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5237
_reflns_number_total             6470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04095f2.cif
_cod_data_source_block           RM2238b_a
_cod_depositor_comments
'Adding full bibliography for 7712118--7712120.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712118
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.470
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              17137
_publcif_funding_html
;
;