#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:02:00 +0200 (mar 06 de oct de 2020) $
#$Revision: 257483 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/98/7239886.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_7239886
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            '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 (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 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       '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  0.0257
_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'
_exptl_absorpt_coefficient_mu    5.898
_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/[σ²(Fo²)+(0.0131P)²] where P=(Fo²+2Fc²)/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     >2σ(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_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   0.271
_shelx_estimated_absorpt_t_max   0.385
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
Te1 Te 0.35901(3) 0.64099(3) 0.250000 0.01596(10) Uani 1 2 d S T P
C1 C 0.1348(5) 0.6016(5) 0.43428(16) 0.0324(12) Uani 1 1 d . . .
H1A H 0.230031 0.641805 0.425143 0.049 Uiso 1 1 calc R U .
H1B H 0.138624 0.495402 0.432290 0.049 Uiso 1 1 calc R U .
H1C H 0.108509 0.631085 0.470537 0.049 Uiso 1 1 calc R U .
N1 N 0.0253(4) 0.6562(4) 0.39651(13) 0.0231(9) Uani 1 1 d . . .
Br1 Br -0.07888(5) 0.24974(5) 0.26235(2) 0.03021(13) Uani 1 1 d . . .
Cl1 Cl 0.55591(12) 0.44409(12) 0.250000 0.0265(4) Uani 1 2 d S T P
Cl2 Cl 0.42506(13) 0.70113(13) 0.34536(4) 0.0253(3) Uani 1 1 d . . .
C2 C -0.0758(5) 0.5642(5) 0.37735(16) 0.0274(11) Uani 1 1 d . . .
H2 H -0.074028 0.465188 0.387931 0.033 Uiso 1 1 calc R U .
Cl4 Cl 0.17361(12) 0.45879(12) 0.28495(4) 0.0245(3) Uani 1 1 d . . .
C4 C -0.1815(5) 0.7543(6) 0.32753(17) 0.0301(12) Uani 1 1 d . . .
H4 H -0.253703 0.788679 0.303605 0.036 Uiso 1 1 calc R U .
Cl3 Cl 0.16903(12) 0.83097(12) 0.250000 0.0290(4) Uani 1 2 d S T P
C3 C -0.1806(5) 0.6111(6) 0.34295(18) 0.0311(12) Uani 1 1 d . . .
H3 H -0.251924 0.545674 0.329858 0.037 Uiso 1 1 calc R U .
C6 C 0.0265(5) 0.7952(5) 0.38191(16) 0.0247(11) Uani 1 1 d . . .
H6 H 0.098848 0.858716 0.395484 0.030 Uiso 1 1 calc R U .
C5 C -0.0780(5) 0.8474(6) 0.34678(16) 0.0307(12) Uani 1 1 d . . .
H5 H -0.077648 0.946447 0.336268 0.037 Uiso 1 1 calc R U .
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
Cl3 Te1 Cl2 90.87(3) . 8_665
Cl3 Te1 Cl2 90.87(3) . .
Cl2 Te1 Cl2 178.26(6) 8_665 .
Cl3 Te1 Cl4 89.53(3) . .
Cl2 Te1 Cl4 91.16(3) 8_665 .
Cl2 Te1 Cl4 88.86(3) . .
Cl3 Te1 Cl4 89.53(3) . 8_665
Cl2 Te1 Cl4 88.86(3) 8_665 8_665
Cl2 Te1 Cl4 91.16(3) . 8_665
Cl4 Te1 Cl4 179.06(6) . 8_665
Cl3 Te1 Cl1 180.0 . .
Cl2 Te1 Cl1 89.13(3) 8_665 .
Cl2 Te1 Cl1 89.13(3) . .
Cl4 Te1 Cl1 90.47(3) . .
Cl4 Te1 Cl1 90.47(3) 8_665 .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C6 N1 C2 120.8(4) . .
C6 N1 C1 120.0(4) . .
C2 N1 C1 119.2(4) . .
N1 C2 C3 121.0(4) . .
N1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C2 C3 C4 119.1(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
N1 C6 C5 120.0(4) . .
N1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C4 C5 C6 119.3(5) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Cl3 2.4755(16) .
Te1 Cl2 2.5306(9) 8_665
Te1 Cl2 2.5306(9) .
Te1 Cl4 2.5506(11) .
Te1 Cl4 2.5506(11) 8_665
Te1 Cl1 2.5656(16) .
C1 N1 1.473(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N1 C6 1.332(6) .
N1 C2 1.348(6) .
Br1 Br1 2.3110(9) 8
C2 C3 1.366(6) .
C2 H2 0.9500 .
C4 C5 1.371(6) .
C4 C3 1.376(7) .
C4 H4 0.9500 .
C3 H3 0.9500 .
C6 C5 1.392(6) .
C6 H6 0.9500 .
C5 H5 0.9500 .
