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_7251295
_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, C8 H12 N4'
_chemical_formula_sum            'C64 H33 B F42 N4 Te'
_chemical_formula_weight         1794.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 94.238(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.275(3)
_cell_length_b                   17.6108(15)
_cell_length_c                   20.7058(16)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.31
_cell_volume                     13918.7(19)
_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      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            268878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_min         1.898
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.917
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00092(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1994
_refine_ls_number_reflns         33346
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.1211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+235.2781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19802
_reflns_number_total             33346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           epplg230724
_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_cell_volume        13919(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251295
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              11666