Thallophilic interactions and Tl-aryl π-interactions are competitive with cation-cation repulsion: [LTl2L](2+) dications as salts of weakly co-ordinating anions.
Cullinane, Jennifer; Jolleys, Andrew; Mair, Francis S.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11971–11975; doi:10.1039/c3dt51233a

data_7021779
_publ_section_title
;
 Thallophilic interactions and Tl-aryl \p-interactions are competitive
 with cation-cation repulsion: [LTl2L](2+) dications as salts of weakly
 co-ordinating anions.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11971
_journal_page_last               11975
_journal_paper_doi               10.1039/c3dt51233a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '(C32 H12 B F24)2,(C34 H43 N3 Tl)2, C6H14'
_chemical_formula_sum            'C138 H124 B2 F48 N6 Tl2'
_chemical_formula_weight         3208.82
_chemical_melting_point          436(2)
_chemical_name_common            'Tki(Me3(PriPh)3)Tl BArF, Compound 1 '
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.692(3)
_cell_angle_beta                 105.005(3)
_cell_angle_gamma                90.030(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8319(4)
_cell_length_b                   16.0697(5)
_cell_length_c                   17.3854(6)
_cell_measurement_reflns_used    11719
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.6464
_cell_measurement_theta_min      2.5593
_cell_volume                     3420.0(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, Sapphire2'
_diffrn_measurement_method       '\w 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24638
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED,Empirical,spherical harmonics'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         13958
_refine_ls_number_restraints     542
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                10498
_reflns_number_total             13958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51233a.txt
_cod_data_source_block           ofm27p-1Compound_1
_cod_original_cell_volume        3419.99(19)
_cod_database_code               7021779