#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001322.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_7001322
loop_
_publ_author_name
'Gurnani, Chitra'
'Jura, Marek'
'Levason, William'
'Ratnani, Raju'
'Reid, Gillian'
'Webster, Michael'
_publ_section_title
;
 Preparation and structures of tellurium(iv) halide complexes with
 thioether coordination
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4122
_journal_page_last               4128
_journal_paper_doi               10.1039/b902771h
_journal_year                    2009
_chemical_formula_moiety         'C4 H12 Cl8 S2 Te2'
_chemical_formula_sum            'C4 H12 Cl8 S2 Te2'
_chemical_formula_weight         663.06
_chemical_name_systematic
;
bis(trichloro(μ₂-chloro)(dimethylsulfide-S)tellurium(IV))
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-01-13
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.338(3)
_cell_length_b                   12.998(5)
_cell_length_c                   9.945(4)
_cell_measurement_reflns_used    52591
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     920.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius 95mm 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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.531
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0439
_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)+(0.0075P)²+7.7774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1584
_reflns_number_total             2143
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b902771h.txt
_cod_data_source_block           08mj67
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.16783(5) 0.00095(4) 0.20145(4) 0.02328(13) Uani 1 1 d . . .
Cl1 Cl 0.2134(2) 0.12580(14) 0.37738(18) 0.0335(4) Uani 1 1 d . . .
Cl2 Cl 0.3893(2) -0.11542(14) 0.33130(19) 0.0335(4) Uani 1 1 d . . .
Cl3 Cl -0.0780(2) -0.07648(14) 0.29171(19) 0.0329(4) Uani 1 1 d . . .
Cl4 Cl 0.0804(2) -0.13736(13) -0.02627(19) 0.0311(4) Uani 1 1 d . . .
S1 S 0.4990(2) 0.07487(13) 0.14018(18) 0.0269(4) Uani 1 1 d . . .
C1 C 0.4176(10) 0.1812(5) 0.0268(8) 0.0329(16) Uani 1 1 d . . .
H1A H 0.3420 0.2271 0.0698 0.049 Uiso 1 1 calc R . .
H1B H 0.3407 0.1555 -0.0614 0.049 Uiso 1 1 calc R . .
H1C H 0.5254 0.2190 0.0100 0.049 Uiso 1 1 calc R . .
C2 C 0.6291(10) 0.1405(6) 0.2920(7) 0.0332(16) Uani 1 1 d . . .
H2A H 0.7415 0.1718 0.2724 0.050 Uiso 1 1 calc R . .
H2B H 0.6664 0.0912 0.3682 0.050 Uiso 1 1 calc R . .
H2C H 0.5505 0.1942 0.3181 0.050 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0229(2) 0.0215(2) 0.0245(2) 0.00042(19) 0.00390(15) 0.00045(19)
Cl1 0.0338(9) 0.0337(10) 0.0334(9) -0.0085(7) 0.0086(8) -0.0010(7)
Cl2 0.0293(8) 0.0337(10) 0.0357(9) 0.0096(7) 0.0044(7) 0.0040(7)
Cl3 0.0305(8) 0.0326(9) 0.0375(9) 0.0038(8) 0.0120(7) 0.0004(7)
Cl4 0.0327(9) 0.0247(8) 0.0369(9) 0.0007(7) 0.0101(7) 0.0032(7)
S1 0.0282(8) 0.0251(8) 0.0280(9) -0.0024(7) 0.0076(7) 0.0007(7)
C1 0.027(3) 0.032(4) 0.038(4) -0.001(3) 0.005(3) 0.000(3)
C2 0.029(4) 0.038(4) 0.030(4) -0.005(3) 0.004(3) 0.000(3)
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
_geom_angle_publ_flag
Cl1 Te1 Cl2 94.53(7) . . ?
Cl1 Te1 Cl3 89.80(7) . . ?
Cl2 Te1 Cl3 90.41(7) . . ?
Cl1 Te1 S1 87.11(6) . . ?
Cl2 Te1 S1 79.66(6) . . ?
Cl3 Te1 S1 169.32(6) . . ?
Cl1 Te1 Cl4 88.91(7) . 3 ?
Cl2 Te1 Cl4 174.76(6) . 3 ?
Cl3 Te1 Cl4 93.56(6) . 3 ?
S1 Te1 Cl4 96.59(6) . 3 ?
Cl1 Te1 Cl4 173.99(6) . . ?
Cl2 Te1 Cl4 91.41(7) . . ?
Cl3 Te1 Cl4 89.24(6) . . ?
S1 Te1 Cl4 94.87(5) . . ?
Cl4 Te1 Cl4 85.23(6) 3 . ?
Te1 Cl4 Te1 94.77(6) 3 . ?
C1 S1 C2 101.1(4) . . ?
C1 S1 Te1 103.0(2) . . ?
C2 S1 Te1 107.0(2) . . ?
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 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Cl1 2.3507(19) . ?
Te1 Cl2 2.3641(19) . ?
Te1 Cl3 2.4183(19) . ?
Te1 S1 2.813(2) . ?
Te1 Cl4 2.8239(19) 3 ?
Te1 Cl4 2.842(2) . ?
Cl4 Te1 2.8239(19) 3 ?
S1 C1 1.793(7) . ?
S1 C2 1.796(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
