Novel supramolecular structures constructed through hydrogen bonding (E–H⋯Cl; E = C, N, and O) and/or halogen–halogen interactions in the products of reactions of 2-[(trimethylsilyl)methyl]pyridine with TeCl4 or TeI4
Saini, Aarti; Bhedi, Dharmveer; Thirumoorthi, Ramalingam; CrystEngComm 27 (2025) 6373–6380; doi:10.1039/D5CE00646E

data_7250853
_publ_section_title
;
 Novel supramolecular structures constructed through hydrogen bonding
 (E--H&#x22EF;Cl; E = C, N, and O) and/or halogen--halogen interactions in
 the products of reactions of 2-[(trimethylsilyl)methyl]pyridine with
 TeCl4 or TeI4
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6373
_journal_page_last               6380
_journal_paper_doi               10.1039/D5CE00646E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C9 H16 N Si), Cl6 Te'
_chemical_formula_sum            'C18 H32 Cl6 N2 Si2 Te'
_chemical_formula_weight         672.93
_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   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2025-06-01 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.156(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   11.375(2)
_cell_length_c                   12.532(3)
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.44
_cell_volume                     1452.6(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0919
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         3.314
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+3.8411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2826
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00646e2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7250852--7250854.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250853
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              12254