Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining Chalcogen Bonding, Hydrogen Bonding and Lone Pair–pi Interactions
Groslambert, Loic; Padilla-Hernandez, Andres; Hasija, Avantika; Aubert, Emmanuel; Pale, Patrick; Mamane, Victor; CrystEngComm  (2025) –; doi:10.1039/D5CE00866B

data_7251293
_publ_section_title
;
 Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining
 Chalcogen Bonding, Hydrogen Bonding and Lone Pair--pi Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00866B
_journal_year                    2025
_chemical_formula_moiety
'C32 H12 B F24, C24 H9 F18 Te, (C5H11NO2),0.5(C2H4Cl2),solvent'
_chemical_formula_sum            'C72 H56 B Cl F42 N3 O6 Te en lv so t'
_chemical_formula_weight         2031.05
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.134(2)
_cell_angle_beta                 94.794(2)
_cell_angle_gamma                100.996(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0176(9)
_cell_length_b                   15.0572(9)
_cell_length_c                   22.0361(15)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     4200.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            144302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.076
_diffrn_reflns_theta_min         1.585
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         20170
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+5.7911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12175
_reflns_number_total             20170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           evmlg240404sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C72 H56 B Cl F42 N3 O6 Te, solvent'
_cod_database_code               7251293
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              14634
_shelx_fab_checksum              89470