#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:02:00 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239887
loop_
_publ_author_name
'Usoltsev, Andrey N.'
'Adonin, Sergey A.'
'Novikov, Alexander S.'
'Abramov, Pavel A.'
'Sokolov, Maxim N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Chlorotellurate(iv) supramolecular associates with
 “trapped” Br2: features of non-covalent
 halogen⋯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            'C10 H12 Br2 Cl6 N2 Te'
_chemical_formula_weight         660.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 109.260(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8313(8)
_cell_length_b                   9.4395(4)
_cell_length_c                   13.2246(6)
_cell_measurement_reflns_used    2605
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.8460
_cell_measurement_theta_min      2.5220
_cell_volume                     1983.52(17)
_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 (Hübschle, 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 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω 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  0.0141
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.904
_diffrn_reflns_theta_min         2.510
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57690
_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    2.211
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0240
_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/[σ²(Fo²)+(0.0288P)²+1.0149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1966
_reflns_number_total             2189
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9ce01820d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7239884--7239887.cif.

 Adding full bibliography for 7239884--7239887.cif.
;
_cod_original_cell_volume        1983.51(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239887
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.144
_shelx_estimated_absorpt_t_max   0.253
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.6730(4) 0.5790(6) 0.1542(3) 0.0796(18) Uani 1 1 d . . .
H1 H 0.701941 0.491030 0.169115 0.096 Uiso 1 1 calc R U .
C2 C 0.7142(3) 0.7002(8) 0.1441(3) 0.0764(18) Uani 1 1 d . . .
H2 H 0.772231 0.698088 0.151157 0.092 Uiso 1 1 calc R U .
C3 C 0.6707(3) 0.8225(5) 0.1238(3) 0.0589(12) Uani 1 1 d . . .
H3 H 0.698506 0.907656 0.116817 0.071 Uiso 1 1 calc R U .
C4 C 0.5904(2) 0.8263(4) 0.1137(3) 0.0431(9) Uani 1 1 d . . .
H4 H 0.561088 0.914041 0.099621 0.052 Uiso 1 1 calc R U .
C5 C 0.5505(3) 0.7118(6) 0.1225(3) 0.0596(12) Uani 1 1 d . . .
H5 H 0.492407 0.716652 0.114572 0.072 Uiso 1 1 calc R U .
N1 N 0.5904(4) 0.5866(5) 0.1427(3) 0.0861(15) Uani 1 1 d . . .
H1A H 0.562703 0.509610 0.148461 0.103 Uiso 1 1 calc R U .
Cl1 Cl 0.59564(5) 0.39594(9) 0.36805(6) 0.03581(19) Uani 1 1 d . . .
Cl2 Cl 0.59004(5) 0.19660(8) 0.13028(6) 0.03297(19) Uani 1 1 d . . .
Cl3 Cl 0.40982(5) 0.01179(8) 0.13904(6) 0.03195(18) Uani 1 1 d . . .
Br1 Br 0.70780(2) 0.65713(3) 0.45658(2) 0.03150(10) Uani 1 1 d . . .
Te1 Te 0.500000 0.19679(3) 0.250000 0.01843(9) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 118.8(4) . .
N1 C1 H1 120.6 . .
C2 C1 H1 120.6 . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 121.2(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 120.8(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 N1 120.8(4) . .
C4 C5 H5 119.6 . .
N1 C5 H5 119.6 . .
C5 N1 C1 119.9(4) . .
C5 N1 H1A 120.1 . .
C1 N1 H1A 120.1 . .
Cl3 Te1 Cl3 89.41(4) . 2_655
Cl3 Te1 Cl2 89.64(3) . 2_655
Cl3 Te1 Cl2 90.30(3) 2_655 2_655
Cl3 Te1 Cl2 90.30(3) . .
Cl3 Te1 Cl2 89.64(3) 2_655 .
Cl2 Te1 Cl2 179.92(4) 2_655 .
Cl3 Te1 Cl1 90.97(3) . 2_655
Cl3 Te1 Cl1 179.60(3) 2_655 2_655
Cl2 Te1 Cl1 89.79(3) 2_655 2_655
Cl2 Te1 Cl1 90.27(3) . 2_655
Cl3 Te1 Cl1 179.61(3) . .
Cl3 Te1 Cl1 90.97(3) 2_655 .
Cl2 Te1 Cl1 90.27(3) 2_655 .
Cl2 Te1 Cl1 89.79(3) . .
Cl1 Te1 Cl1 88.64(4) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.350(7) .
C1 C2 1.367(7) .
C1 H1 0.9500 .
C2 C3 1.347(7) .
C2 H2 0.9500 .
C3 C4 1.314(6) .
C3 H3 0.9500 .
C4 C5 1.298(6) .
C4 H4 0.9500 .
C5 N1 1.341(6) .
C5 H5 0.9500 .
N1 H1A 0.8800 .
Cl1 Te1 2.6277(8) .
Cl2 Te1 2.5272(7) .
Cl3 Te1 2.4571(7) .
Br1 Br1 2.3096(6) 7_666
