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_7251290
_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, 4(C2 H6 O S)'
_chemical_formula_sum            'C64 H45 B F42 O4 S4 Te'
_chemical_formula_weight         1942.65
_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     dual
_audit_creation_date             2023-02-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.908(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3825(5)
_cell_length_b                   31.2001(9)
_cell_length_c                   17.7186(7)
_cell_measurement_reflns_used    29162
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      30.4820
_cell_measurement_theta_min      1.9310
_cell_volume                     7521.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -9.00  95.00   0.50   17.50    --   20.91  57.00  30.00  208
  2  \w     -9.00  95.00   0.50   17.50    --   20.91  57.00 150.00  208
  3  \w     -9.00  95.00   0.50   17.50    --   20.91  57.00-150.00  208
  4  \w    -49.00  54.00   0.50   17.50    --  -19.50  57.00 120.00  206
  5  \w    -49.00  54.00   0.50   17.50    --  -19.50  57.00  30.00  206
  6  \w    -49.00  54.00   0.50   17.50    --  -19.50  57.00 -90.00  206
  7  \w     -9.00  16.00   0.50   17.50    --   20.91  57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            110918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.783
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         15967
_refine_ls_number_restraints     2429
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0364P)^2^+5.8149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11817
_reflns_number_total             15967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           LGR602_dmso
_cod_database_code               7251290
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-F28 \\sim C32-F29
 with sigma of 0.02
 C32-F30 \\sim C32-F31
 with sigma of 0.02
 C32-F32 \\sim C32-F33
 with sigma of 0.02
 F55-C56 \\sim F54-C56
 with sigma of 0.02
 F57-C56 \\sim F56-C56
 with sigma of 0.02
 F53-C56 \\sim F52-C56
 with sigma of 0.02
 F5-C8 \\sim F4-C8
 with sigma of 0.02
 F9-C8 \\sim F8-C8
 with sigma of 0.02
 F7-C8 \\sim F6-C8
 with sigma of 0.02
 O3-C62 \\sim O4-C64
 with sigma of 0.04
 C63-C62 \\sim C65-C64
 with sigma of 0.04
 S3-C63 \\sim S4-C65
 with sigma of 0.02
 S3-C62 \\sim S4-C64
 with sigma of 0.02
 O3-C63 \\sim O4-C65
 with sigma of 0.04
 S3-O3 \\sim S4-O4
 with sigma of 0.02
 S1-C58 \\sim S2-C61
 with sigma of 0.02
 O1-C58 \\sim O2-C61
 with sigma of 0.04
 S1-C59 \\sim S2-C60
 with sigma of 0.02
 S1-O1 \\sim S2-O2
 with sigma of 0.02
 O1-C59 \\sim O2-C60
 with sigma of 0.04
 C59-C58 \\sim C60-C61
 with sigma of 0.04
 F22-C24 \\sim F21-C24
 with sigma of 0.02
 F24-C24 \\sim F23-C24
 with sigma of 0.02
 F20-C24 \\sim F19-C24
 with sigma of 0.02
 F47-C43 \\sim F48-C43
 with sigma of 0.04
 F49-C43 \\sim F50-C43
 with sigma of 0.04
 F47-F51 \\sim F48-F46
 with sigma of 0.04
 F47-F49 \\sim F48-F50
 with sigma of 0.04
 C48-C43 \\sim C49-C43
 with sigma of 0.02
 F51-C43 \\sim F46-C43
 with sigma of 0.04
 F47-C48 \\sim F48-C49
 with sigma of 0.02
 F51-C48 \\sim F46-C49
 with sigma of 0.02
 F49-C48 \\sim F50-C49
 with sigma of 0.02
 F51-F49 \\sim F46-F50
 with sigma of 0.04
 F63-C57 \\sim F62-C57
 with sigma of 0.02
 F59-C57 \\sim F58-C57
 with sigma of 0.02
 F61-C57 \\sim F60-C57
 with sigma of 0.02
 F39-C40 \\sim C40-F37
 with sigma of 0.004
 F37-C40 \\sim C40-F41
 with sigma of 0.004
 F39-C40 \\sim C40-F41
 with sigma of 0.004
 F37-F39 \\sim F39-F41
 with sigma of 0.004
 C40-F39 \\sim C40-F40
 with sigma of 0.02
 C40-F37 \\sim C40-F38
 with sigma of 0.02
 C40-F41 \\sim C40-F42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 0.02 within 2A
F37 \\sim F41 \\sim F39 \\sim F38 \\sim F40 \\sim F42: within 2A with sigma of
0.006 and sigma for terminal atoms of 0.012 within 2A
F30 \\sim F29 \\sim F28 \\sim F33 \\sim F32 \\sim F31: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F33)=Sof(F29)=Sof(F31)=1-FVAR(1)
 Sof(F28)=Sof(F30)=Sof(F32)=FVAR(1)
 Sof(F54)=Sof(F56)=Sof(F52)=1-FVAR(2)
 Sof(F53)=Sof(F55)=Sof(F57)=FVAR(2)
 Sof(F6)=Sof(F4)=Sof(F8)=1-FVAR(3)
 Sof(F7)=Sof(F9)=Sof(F5)=FVAR(3)
 Sof(S4)=Sof(O4)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=1-FVAR(4)
 Sof(S3)=Sof(O3)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=FVAR(4)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(S2)=Sof(O2)=1-FVAR(5)
 Sof(S1)=Sof(O1)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=FVAR(5)
 Sof(F23)=Sof(F21)=Sof(F19)=1-FVAR(6)
 Sof(F20)=Sof(F22)=Sof(F24)=FVAR(6)
 Sof(F46)=Sof(F48)=Sof(F50)=Sof(C49)=1-FVAR(7)
 Sof(F47)=Sof(F51)=Sof(F49)=Sof(C48)=FVAR(7)
 Sof(F60)=Sof(F62)=Sof(F58)=1-FVAR(8)
 Sof(F61)=Sof(F63)=Sof(F59)=FVAR(8)
 Sof(F38)=Sof(F40)=Sof(F42)=1-FVAR(9)
 Sof(F37)=Sof(F41)=Sof(F39)=FVAR(9)
6.a Me refined with riding coordinates:
 C61(H61A,H61B,H61C), C60(H60A,H60B,H60C)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C14(H14), C44(H44), C2(H2), C12(H12), C34(H34), C18(H18),
 C46(H46), C22(H22), C4(H4), C51(H51), C20(H20), C26(H26), C38(H38), C42(H42),
 C30(H30), C55(H55), C36(H36), C28(H28), C53(H53)
6.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C63(H63A,H63B,
 H63C), C68(H68A,H68B,H68C), C62(H62A,H62B,H62C), C59(H59A,H59B,H59C), C58(H58A,
 H58B,H58C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
;
_shelx_res_checksum              24573
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;