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_7250854
_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(C6 H8 N1), (Cl4 O H Te), Cl'
_chemical_formula_sum            'C12 H17 Cl5 N2 O Te'
_chemical_formula_weight         510.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                88.9700(10)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.998
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
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_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.773
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
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_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.695
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0071P)^2^+0.6018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             4577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00646e2.cif
_cod_data_source_block           compound_3
_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_database_code               7250854
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              14615