Chlorotellurate(iv) supramolecular associates with “trapped” Br2: features of non-covalent halogen⋯halogen interactions in crystalline phases
Usoltsev, Andrey N.; Adonin, Sergey A.; Novikov, Alexander S.; Abramov, Pavel A.; Sokolov, Maxim N.; Fedin, Vladimir P.; CrystEngComm 22 (2020) 1985–1990; doi:10.1039/C9CE01820D

data_7239886
_publ_section_title
;
 Chlorotellurate(iv) supramolecular associates with
 &#x201C;trapped&#x201D; Br2: features of non-covalent
 halogen&#x22EF;halogen interactions in crystalline phases
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1985
_journal_page_last               1990
_journal_paper_doi               10.1039/C9CE01820D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C12 H16 Br2 Cl6 N2 Te'
_chemical_formula_weight         688.39
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2138(2)
_cell_length_b                   9.2138(2)
_cell_length_c                   25.0947(8)
_cell_measurement_reflns_used    3395
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.5400
_cell_measurement_theta_min      2.3530
_cell_volume                     2130.39(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.037
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0131P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.593
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                2247
_reflns_number_total             2405
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9ce01820d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7239884--7239887.cif.

 Adding full bibliography for 7239884--7239887.cif.
;
_cod_original_cell_volume        2130.39(11)
_cod_database_code               7239886
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.271
_shelx_estimated_absorpt_t_max   0.385
_shelx_res_checksum              76462