#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020202.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_7020202
loop_
_publ_author_name
'Hector, Andrew L.'
'Jolleys, Andrew'
'Levason, William'
'Reid, Gillian'
_publ_section_title
;
 TeX4 (X = F, Cl, Br) as Lewis acids--complexes with soft thio- and
 seleno-ether ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10988
_journal_page_last               10999
_journal_paper_doi               10.1039/c2dt30968h
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H10 S2, Cl4 Te'
_chemical_formula_sum            'C8 H10 Cl4 S2 Te'
_chemical_formula_weight         439.68
_chemical_name_systematic
;
Tetrachloro-(1,2-bis(methylsulfanyl)benzene)tellurium(IV)
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-24
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.038(2)
_cell_length_b                   14.622(2)
_cell_length_c                   9.5760(10)
_cell_measurement_reflns_used    31232
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1405.5(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16155
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.075(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+1.0145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                3067
_reflns_number_total             3181
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt30968h.txt
_cod_data_source_block           11ajj0001
_cod_database_code               7020202
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 0.738431(14) 0.565913(9) 0.23210(4) 0.01609(5) Uani 1 1 d .
Cl1 Cl 0.92341(7) 0.67373(5) 0.21929(11) 0.03304(18) Uani 1 1 d .
Cl2 Cl 0.61822(9) 0.64980(6) 0.06463(9) 0.02835(19) Uani 1 1 d .
Cl3 Cl 0.54587(7) 0.45643(5) 0.25720(9) 0.02807(18) Uani 1 1 d .
Cl4 Cl 0.64390(7) 0.65307(6) 0.41199(8) 0.02368(18) Uani 1 1 d .
S1 S 0.82787(7) 0.46033(5) -0.02713(8) 0.02030(15) Uani 1 1 d .
S2 S 1.11608(7) 0.52372(5) -0.02577(8) 0.02057(15) Uani 1 1 d .
C1 C 0.6944(3) 0.3800(2) -0.0548(3) 0.0258(7) Uani 1 1 d .
H1A H 0.6535 0.3645 0.0351 0.039 Uiso 1 1 calc R
H1B H 0.7297 0.3245 -0.0983 0.039 Uiso 1 1 calc R
H1C H 0.6272 0.4075 -0.1161 0.039 Uiso 1 1 calc R
C2 C 0.9417(3) 0.40025(19) 0.0810(3) 0.0183(6) Uani 1 1 d .
C3 C 0.9040(3) 0.3258(2) 0.1636(3) 0.0240(6) Uani 1 1 d .
H3 H 0.8165 0.3015 0.1557 0.029 Uiso 1 1 calc R
C4 C 0.9930(3) 0.28735(18) 0.2565(3) 0.0230(7) Uani 1 1 d .
H4 H 0.9668 0.2367 0.3122 0.028 Uiso 1 1 calc R
C5 C 1.1207(3) 0.32283(19) 0.2683(3) 0.0247(7) Uani 1 1 d .
H5 H 1.1811 0.2973 0.3340 0.030 Uiso 1 1 calc R
C6 C 1.1608(3) 0.39510(19) 0.1852(3) 0.0202(6) Uani 1 1 d .
H6 H 1.2488 0.4185 0.1933 0.024 Uiso 1 1 calc R
C7 C 1.0727(3) 0.43373(18) 0.0896(3) 0.0180(6) Uani 1 1 d .
C8 C 1.2487(3) 0.5825(2) 0.0634(4) 0.0299(8) Uani 1 1 d .
H8A H 1.3256 0.5416 0.0724 0.045 Uiso 1 1 calc R
H8B H 1.2183 0.6010 0.1565 0.045 Uiso 1 1 calc R
H8C H 1.2743 0.6369 0.0100 0.045 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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'
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
Cl4 Te1 Cl2 90.57(3) . .
Cl4 Te1 Cl1 89.64(3) . .
Cl2 Te1 Cl1 91.10(3) . .
Cl4 Te1 Cl3 87.99(3) . .
Cl2 Te1 Cl3 90.16(3) . .
Cl1 Te1 Cl3 177.32(4) . .
Cl4 Te1 S2 82.42(3) . 2_765
Cl2 Te1 S2 172.79(3) . 2_765
Cl1 Te1 S2 87.20(3) . 2_765
Cl3 Te1 S2 91.25(3) . 2_765
Cl4 Te1 S1 171.93(3) . .
Cl2 Te1 S1 81.98(3) . .
Cl1 Te1 S1 93.56(3) . .
Cl3 Te1 S1 88.96(2) . .
S2 Te1 S1 105.11(2) 2_765 .
C2 S1 C1 104.02(14) . .
C2 S1 S2 62.31(10) . .
C1 S1 S2 155.23(11) . .
C2 S1 Te1 88.01(9) . .
C1 S1 Te1 103.29(11) . .
S2 S1 Te1 97.01(3) . .
C7 S2 C8 103.90(16) . .
C7 S2 Te1 105.89(10) . 2_764
C8 S2 Te1 102.28(12) . 2_764
C7 S2 S1 62.76(10) . .
C8 S2 S1 148.42(12) . .
Te1 S2 S1 108.84(3) 2_764 .
S1 C1 H1A 109.5 . .
S1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
S1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 119.5(3) . .
C3 C2 S1 122.7(2) . .
C7 C2 S1 117.7(2) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.9(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.5(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.2(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C2 119.4(3) . .
C6 C7 S2 123.7(2) . .
C2 C7 S2 116.9(2) . .
S2 C8 H8A 109.5 . .
S2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
S2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Cl4 2.3435(9) .
Te1 Cl2 2.3521(9) .
Te1 Cl1 2.4389(7) .
Te1 Cl3 2.5212(8) .
Te1 S2 3.0375(8) 2_765
Te1 S1 3.0580(9) .
S1 C2 1.775(3) .
S1 C1 1.801(3) .
S1 S2 3.0379(13) .
S2 C7 1.773(3) .
S2 C8 1.800(3) .
S2 Te1 3.0375(8) 2_764
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.398(4) .
C2 C7 1.405(4) .
C3 C4 1.380(4) .
C3 H3 0.9500 .
C4 C5 1.388(4) .
C4 H4 0.9500 .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 H6 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Te1 S1 3.0580(9) .
Te1 S2 3.0375(8) 2_765
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139158846
