Orbital analysis of bonding in diarylhalonium salts and relevance to periodic trends in structure and reactivity.
Karandikar, Shubhendu S.; Bhattacharjee, Avik; Metze, Bryan E.; Javaly, Nicole; Valente, Edward J.; McCormick, Theresa M.; Stuart, David R.; Chemical science 13 (2022) 6532–6540; doi:10.1039/d2sc02332f

data_1566999
_publ_section_title
;
 Orbital analysis of bonding in diarylhalonium salts and relevance to
 periodic trends in structure and reactivity.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6532
_journal_page_last               6540
_journal_paper_doi               10.1039/d2sc02332f
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C47 H28 B Br F24'
_chemical_formula_weight         1139.41
_chemical_name_systematic
'Mesitylphenylbromonium tetra(3,5-ditrifluoromethylphenyl)borate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-20T18:01:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                79.453(5)
_cell_angle_beta                 83.941(5)
_cell_angle_gamma                69.043(6)
_cell_formula_units_Z            2
_cell_length_a                   12.4957(7)
_cell_length_b                   12.7882(9)
_cell_length_c                   15.4855(8)
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.9360
_cell_measurement_theta_min      2.1360
_cell_volume                     2269.6(3)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 3 CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25944
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.285
_diffrn_reflns_theta_min         1.986
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.601
_exptl_crystal_size_min          0.223
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         14632
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+1.9868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1562
_refine_special_details
;
Two of the trifluoromethyl groups have large librations which were modelled
with two trigonal sets of three fluorines, minor component 0.12 occupancy. C-F
distances were constrained to 1.322 A; and F...F distances were constrained 
to 2.13 A.  12 restraints in all. 
;
_reflns_Friedel_coverage         0
_reflns_number_gt                12427
_reflns_number_total             14632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02332f3.cif
_cod_data_source_block           up490
_cod_depositor_comments
'Adding full bibliography for 1566998--1567000.cif.'
_cod_database_code               1566999