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_7251289
_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         'C24 H9 F18 Te, C32 H12 B F24, 4(C2 H6 O S)'
_chemical_formula_sum            'C64 H45 B F42 O4 S4 Te'
_chemical_formula_weight         1942.65
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-14
_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                76.029(4)
_cell_angle_beta                 75.037(4)
_cell_angle_gamma                64.109(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5599(17)
_cell_length_b                   12.6907(17)
_cell_length_c                   14.1026(18)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.16
_cell_volume                     1932.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            102370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.087
_diffrn_reflns_theta_min         1.511
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 5795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         18540
_refine_ls_number_restraints     1435
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0347P)^2^+0.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                15157
_reflns_number_total             18540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           lgr602-dmso-loic
_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_database_code               7251289
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.910
_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
 F41-C56 = F40A-C56 = F40-C56 = F41A-C56 = F42-C56 = F42A-C56 = F1A-C7 = F1-C7
 = F3A-C7 = F2-C7 = F2A-C7 = F3-C7 = F10-C16 = F11A-C16 = F12-C16 = F12A-C16 =
 F11-C16 = F10A-C16 = F15A-C23 = F14-C23 = F13A-C23 = F13-C23 = F14A-C23 = F15-
 C23
 1.33 with sigma of 0.02
 S1-O1 = S1A-O1A
 1.5 with sigma of 0.02
 S1A-C57A = S1-C58 = S1A-C58A = S1-C57
 1.77 with sigma of 0.02
 S2A-O2A = S2-O2
 1.5 with sigma of 0.02
 S2-C59 = S2-C60 = S2A-C60A = S2A-C59A
 1.77 with sigma of 0.02
 S3-O3 = S3A-O3A
 1.5 with sigma of 0.02
 F2-C7 = F3A-C7 = F1-C7 = F1A-C7 = F3-C7 = F2A-C7
 1.33 with sigma of 0.02
 S3A-C61 = S3-C62A = S3-C61A = S3A-C62
 1.77 with sigma of 0.02
 F11-C16 = F12A-C16 = F12-C16 = F11A-C16 = F10-C16 = F10A-C16
 1.33 with sigma of 0.02
 S4A-C64A = S4-C64 = S4A-C63A = S4-C63
 1.77 with sigma of 0.02
 S4A-O4A = S4-O4
 1.5 with sigma of 0.02
 F19A-C31 = F19-C31 = F20A-C31 = F20-C31 = F21A-C31 = F21-C31
 1.33 with sigma of 0.02
 C57-C58
 2.66 with sigma of 0.04
 C58A-C57A
 2.66 with sigma of 0.04
 C62-C61
 2.66 with sigma of 0.04
 C61A-C62A
 2.66 with sigma of 0.04
 F40-F41 \\sim F41-F42 \\sim F42-F40 \\sim F40A-F41A \\sim F41A-F42A \\sim
F42A-F40A
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.02
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim S1 \\sim C57 \\sim C58 \\sim S1A \\sim O1A \\sim C58A \\sim C57A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim S2 \\sim C59 \\sim C60 \\sim S2A \\sim C59A \\sim O2A \\sim C60A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
C56 \\sim F40 \\sim F41 \\sim F42 \\sim F40A \\sim F41A \\sim F42A: within 2A
with sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
C23 \\sim F13 \\sim F14 \\sim F15 \\sim F14A \\sim F13A \\sim F15A: within 2A
with sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
C16 \\sim F10 \\sim F11 \\sim F10A \\sim F11A \\sim F12A \\sim F12: within 2A
with sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
C16 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A
with sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
O3 \\sim S3 \\sim C61 \\sim C62 \\sim C62A \\sim S3A \\sim C61A \\sim O3A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C64A \\sim O4A \\sim O4 \\sim C64 \\sim S4 \\sim S4A \\sim C63 \\sim C63A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F18 \\sim F17 \\sim F16: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C31 \\sim F19 \\sim F20 \\sim F21 \\sim F20A \\sim F19A \\sim F21A: within 2A
with sigma of 0.015 and sigma for terminal atoms of 0.03 within 2A
Uanis(O1) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C57A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(S3A) \\sim Ueq, Uanis(C61A) \\sim Ueq,
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42)
\\sim Ueq, Uanis(F40A) \\sim Ueq, Uanis(F41A) \\sim Ueq, Uanis(F42A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F15A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) = Uanis(O1A)
Uanis(S1) = Uanis(S1A)
4. Rigid body (RIGU) restrains
 O1, S1, C57, C58, S1A, O1A, C58A, C57A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O2, S2, C59, C60, S2A, C59A, O2A, C60A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C7, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, F40, F41, F42, F40A, F41A, F42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, F13, F14, F15, F14A, F13A, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, S3, C61, C62, C62A, S3A, C61A, O3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C16, F10, F11, F12, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C64A, S4A, O4A, O4, C64, S4, C63, C63A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, F19, F20, F21, F20A, F19A, F21A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F14A)=Sof(F13A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(O4A)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(S4A)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=1-FVAR(4)
 Sof(O4)=Sof(S4)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=FVAR(4)
 Sof(S2A)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(O2A)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=1-FVAR(5)
 Sof(O2)=Sof(S2)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(5)
 Sof(S1A)=Sof(O1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=1-FVAR(6)
 Sof(O1)=Sof(S1)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=FVAR(6)
 Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62)=Sof(H62D)=Sof(H62E)=Sof(H62F)=
 Sof(S3A)=Sof(O3A)=1-FVAR(7)
 Sof(O3)=Sof(S3)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=FVAR(7)
 Sof(F40A)=Sof(F41A)=Sof(F42A)=1-FVAR(8)
 Sof(F40)=Sof(F41)=Sof(F42)=FVAR(8)
 Sof(F20A)=Sof(F19A)=Sof(F21A)=1-FVAR(9)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(9)
6.a Me refined with riding coordinates:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61D,H61E,H61F), C62(H62D,H62E,H62F), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C58A(H58D,H58E,H58F), C57A(H57D,H57E,H57F), C62A(H62A,
 H62B,H62C), C61A(H61A,H61B,H61C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C14(H14), C18(H18), C20(H20),
 C22(H22), C26(H26), C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42),
  C44(H44), C46(H46), C50(H50), C52(H52), C54(H54)
;
_shelx_res_checksum              73026
_olex2_submission_special_instructions 'No special instructions were received'