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_7239884
_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            'C6 H20 Br2 Cl6 N2 Te'
_chemical_formula_weight         620.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_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                 111.878(7)
_cell_angle_gamma                90
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_cell_length_b                   9.5846(5)
_cell_length_c                   13.5620(9)
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    140(2)
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_cell_measurement_theta_min      3.6700
_cell_volume                     1962.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_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 0.997
_diffrn_measured_fraction_theta_max 0.832
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4258
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.910
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56420
_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    2.100
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.500
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_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.659
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(14)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                2835
_reflns_number_total             2915
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9ce01820d2.cif
_cod_data_source_block           AU311_b
_cod_depositor_comments
;Adding full bibliography for 7239884--7239887.cif.

 Adding full bibliography for 7239884--7239887.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7239884
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.142
_shelx_estimated_absorpt_t_max   0.142
_shelx_res_checksum              831