#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001321.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_7001321
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         'C8 H18 Br4 S2 Te'
_chemical_formula_sum            'C8 H18 Br4 S2 Te'
_chemical_formula_weight         625.58
_chemical_name_systematic
;
tetrabromo(1,2-bis(isopropylthio)ethane-S,S')tellurium(IV)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-01-27
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.486(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.535(2)
_cell_length_b                   15.212(4)
_cell_length_c                   15.222(3)
_cell_measurement_reflns_used    38716
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1739.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17593
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.113
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6161
_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    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0472
_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)+(0.0000P)²+17.1893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3081
_reflns_number_total             3962
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b902771h.txt
_cod_data_source_block           09mj05
_cod_original_cell_volume        1739.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.12622(6) 0.17440(3) 0.74400(3) 0.02137(12) Uani 1 1 d . . .
Br1 Br -0.04880(13) 0.07524(6) 0.85153(5) 0.0429(2) Uani 1 1 d . . .
Br2 Br 0.43112(11) 0.16045(5) 0.83420(5) 0.0352(2) Uani 1 1 d . . .
Br3 Br 0.03231(11) 0.32608(5) 0.81587(5) 0.02935(18) Uani 1 1 d . . .
Br4 Br 0.19602(10) 0.04269(5) 0.63574(5) 0.02843(18) Uani 1 1 d . . .
S1 S 0.3033(2) 0.26547(12) 0.62126(11) 0.0231(4) Uani 1 1 d . . .
S2 S -0.1705(2) 0.22024(13) 0.62569(11) 0.0260(4) Uani 1 1 d . . .
C1 C 0.4750(11) 0.3852(6) 0.7298(5) 0.0364(19) Uani 1 1 d . . .
H1A H 0.5860 0.3581 0.7138 0.055 Uiso 1 1 calc R . .
H1B H 0.4306 0.3533 0.7795 0.055 Uiso 1 1 calc R . .
H1C H 0.4974 0.4467 0.7465 0.055 Uiso 1 1 calc R . .
C2 C 0.3969(14) 0.4308(5) 0.5728(5) 0.042(2) Uani 1 1 d . . .
H2A H 0.4287 0.4911 0.5903 0.063 Uiso 1 1 calc R . .
H2B H 0.3002 0.4319 0.5259 0.063 Uiso 1 1 calc R . .
H2C H 0.5009 0.4014 0.5514 0.063 Uiso 1 1 calc R . .
C3 C 0.3368(11) 0.3814(5) 0.6513(5) 0.0268(16) Uani 1 1 d . . .
H3 H 0.2221 0.4069 0.6684 0.032 Uiso 1 1 calc R . .
C4 C 0.1244(10) 0.2697(5) 0.5339(5) 0.0311(18) Uani 1 1 d . . .
H4A H 0.1603 0.3102 0.4876 0.037 Uiso 1 1 calc R . .
H4B H 0.1106 0.2105 0.5073 0.037 Uiso 1 1 calc R . .
C5 C -0.0559(10) 0.2991(5) 0.5617(5) 0.0310(17) Uani 1 1 d . . .
H5A H -0.1332 0.3135 0.5081 0.037 Uiso 1 1 calc R . .
H5B H -0.0390 0.3538 0.5966 0.037 Uiso 1 1 calc R . .
C6 C -0.2219(10) 0.1298(5) 0.5479(5) 0.0278(16) Uani 1 1 d . . .
H6 H -0.1094 0.1089 0.5239 0.033 Uiso 1 1 calc R . .
C7 C -0.3506(10) 0.1617(5) 0.4721(5) 0.0327(18) Uani 1 1 d . . .
H7A H -0.3827 0.1124 0.4325 0.049 Uiso 1 1 calc R . .
H7B H -0.2934 0.2079 0.4393 0.049 Uiso 1 1 calc R . .
H7C H -0.4582 0.1853 0.4957 0.049 Uiso 1 1 calc R . .
C8 C -0.2995(10) 0.0565(5) 0.6010(5) 0.0337(18) Uani 1 1 d . . .
H8A H -0.4072 0.0776 0.6264 0.051 Uiso 1 1 calc R . .
H8B H -0.2118 0.0383 0.6484 0.051 Uiso 1 1 calc R . .
H8C H -0.3296 0.0062 0.5623 0.051 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'
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
_geom_angle_publ_flag
Br2 Te1 Br1 95.13(4) . . ?
Br2 Te1 Br4 93.23(3) . . ?
Br1 Te1 Br4 94.91(3) . . ?
Br2 Te1 Br3 96.08(3) . . ?
Br1 Te1 Br3 94.47(3) . . ?
Br4 Te1 Br3 166.13(3) . . ?
Br2 Te1 S1 86.80(5) . . ?
Br1 Te1 S1 174.84(4) . . ?
Br4 Te1 S1 80.19(4) . . ?
Br3 Te1 S1 90.07(4) . . ?
Br2 Te1 S2 167.29(5) . . ?
Br1 Te1 S2 97.24(5) . . ?
Br4 Te1 S2 88.64(4) . . ?
Br3 Te1 S2 80.06(4) . . ?
S1 Te1 S2 81.13(6) . . ?
C4 S1 C3 103.2(4) . . ?
C4 S1 Te1 98.2(2) . . ?
C3 S1 Te1 112.3(2) . . ?
C5 S2 C6 103.6(4) . . ?
C5 S2 Te1 96.8(2) . . ?
C6 S2 Te1 109.9(3) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C3 C1 111.8(7) . . ?
C2 C3 S1 109.0(5) . . ?
C1 C3 S1 107.7(5) . . ?
C2 C3 H3 109.4 . . ?
C1 C3 H3 109.4 . . ?
S1 C3 H3 109.4 . . ?
C5 C4 S1 115.7(5) . . ?
C5 C4 H4A 108.3 . . ?
S1 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
S1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 S2 115.4(5) . . ?
C4 C5 H5A 108.4 . . ?
S2 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
S2 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C8 C6 C7 112.7(7) . . ?
C8 C6 S2 106.1(5) . . ?
C7 C6 S2 109.8(5) . . ?
C8 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
S2 C6 H6 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 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
_geom_bond_publ_flag
Te1 Br2 2.5914(11) . ?
Te1 Br1 2.6517(10) . ?
Te1 Br4 2.6724(9) . ?
Te1 Br3 2.6725(10) . ?
Te1 S1 2.7532(18) . ?
Te1 S2 2.8459(19) . ?
S1 C4 1.819(8) . ?
S1 C3 1.834(7) . ?
S2 C5 1.807(7) . ?
S2 C6 1.836(8) . ?
C1 C3 1.524(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.510(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C4 C5 1.521(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.522(11) . ?
C6 C7 1.527(10) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 Te1 S1 C4 170.2(3) . . . . ?
Br4 Te1 S1 C4 76.4(3) . . . . ?
Br3 Te1 S1 C4 -93.7(3) . . . . ?
S2 Te1 S1 C4 -13.8(3) . . . . ?
Br2 Te1 S1 C3 -81.8(3) . . . . ?
Br4 Te1 S1 C3 -175.7(3) . . . . ?
Br3 Te1 S1 C3 14.2(3) . . . . ?
S2 Te1 S1 C3 94.2(3) . . . . ?
Br2 Te1 S2 C5 6.2(4) . . . . ?
Br1 Te1 S2 C5 172.7(3) . . . . ?
Br4 Te1 S2 C5 -92.5(3) . . . . ?
Br3 Te1 S2 C5 79.4(3) . . . . ?
S1 Te1 S2 C5 -12.2(3) . . . . ?
Br2 Te1 S2 C6 113.3(3) . . . . ?
Br1 Te1 S2 C6 -80.1(3) . . . . ?
Br4 Te1 S2 C6 14.7(3) . . . . ?
Br3 Te1 S2 C6 -173.4(3) . . . . ?
S1 Te1 S2 C6 95.0(3) . . . . ?
C4 S1 C3 C2 -63.0(7) . . . . ?
Te1 S1 C3 C2 -167.7(5) . . . . ?
C4 S1 C3 C1 175.5(5) . . . . ?
Te1 S1 C3 C1 70.8(5) . . . . ?
C3 S1 C4 C5 -67.0(6) . . . . ?
Te1 S1 C4 C5 48.3(6) . . . . ?
S1 C4 C5 S2 -72.5(7) . . . . ?
C6 S2 C5 C4 -66.3(6) . . . . ?
Te1 S2 C5 C4 46.1(6) . . . . ?
C5 S2 C6 C8 173.6(5) . . . . ?
Te1 S2 C6 C8 71.0(5) . . . . ?
C5 S2 C6 C7 -64.4(6) . . . . ?
Te1 S2 C6 C7 -166.9(5) . . . . ?
