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_7250852
_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         'C6 H7 I4 N Te'
_chemical_formula_sum            'C6 H7 I4 N Te'
_chemical_formula_weight         728.33
_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   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                 93.894(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.748(3)
_cell_length_c                   10.628(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.50
_cell_volume                     1367.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.989
_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_min         3.129
_exptl_absorpt_coefficient_mu    11.164
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0186P)^2^+7.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             3417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00646e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250852--7250854.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250852
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.554
_shelx_res_checksum              60942