#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001323.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_7001323
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 Br8 S2 Te2'
_chemical_formula_sum            'C4 H12 Br8 S2 Te2'
_chemical_formula_weight         1018.74
_chemical_name_systematic
;
bis(tribromo(μ₂-bromo)(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             2009-01-28
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5223(10)
_cell_length_b                   13.462(2)
_cell_length_c                   10.4791(15)
_cell_measurement_reflns_used    13110
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1027.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11501
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.578
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0407
_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)+(0.0228P)²+15.5098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2068
_reflns_number_total             2353
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b902771h.txt
_cod_data_source_block           09mj03
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001323
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 0.66032(6) 0.00529(3) 0.20625(4) 0.01511(14) Uani 1 1 d . . .
Br1 Br 0.69605(11) 0.14530(5) 0.37044(7) 0.02277(19) Uani 1 1 d . . .
Br2 Br 0.90356(10) -0.10594(6) 0.34752(8) 0.02309(19) Uani 1 1 d . . .
Br3 Br 0.40666(11) -0.07680(6) 0.29890(8) 0.02445(19) Uani 1 1 d . . .
Br4 Br 0.59945(10) -0.13454(5) -0.02000(7) 0.01997(18) Uani 1 1 d . . .
S1 S 0.9766(3) 0.07608(13) 0.13688(18) 0.0200(4) Uani 1 1 d . . .
C1 C 0.8960(11) 0.1783(6) 0.0285(8) 0.0265(17) Uani 1 1 d . . .
H1A H 0.8261 0.2240 0.0703 0.040 Uiso 1 1 calc R . .
H1B H 0.8167 0.1535 -0.0542 0.040 Uiso 1 1 calc R . .
H1C H 1.0010 0.2135 0.0102 0.040 Uiso 1 1 calc R . .
C2 C 1.1096(12) 0.1415(6) 0.2790(8) 0.0275(17) Uani 1 1 d . . .
H2A H 1.2165 0.1722 0.2574 0.041 Uiso 1 1 calc R . .
H2B H 1.1509 0.0947 0.3520 0.041 Uiso 1 1 calc R . .
H2C H 1.0336 0.1932 0.3048 0.041 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 0.0169(2) 0.0126(2) 0.0155(2) 0.00045(16) 0.00344(17) 0.00069(16)
Br1 0.0261(4) 0.0206(4) 0.0214(4) -0.0068(3) 0.0056(3) 0.0010(3)
Br2 0.0219(4) 0.0214(4) 0.0240(4) 0.0060(3) 0.0020(3) 0.0039(3)
Br3 0.0247(4) 0.0223(4) 0.0287(4) 0.0036(3) 0.0113(3) -0.0007(3)
Br4 0.0232(4) 0.0159(3) 0.0201(4) 0.0005(3) 0.0041(3) 0.0041(3)
S1 0.0223(9) 0.0182(8) 0.0203(9) -0.0015(7) 0.0070(7) -0.0005(7)
C1 0.020(4) 0.023(4) 0.033(4) 0.010(3) 0.001(3) -0.003(3)
C2 0.028(4) 0.031(4) 0.025(4) -0.005(3) 0.008(3) -0.005(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'
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
Br1 Te1 Br2 96.03(3) . . ?
Br1 Te1 Br3 91.48(3) . . ?
Br2 Te1 Br3 91.19(3) . . ?
Br1 Te1 S1 88.31(4) . . ?
Br2 Te1 S1 79.52(4) . . ?
Br3 Te1 S1 170.63(5) . . ?
Br1 Te1 Br4 87.16(3) . 3_655 ?
Br2 Te1 Br4 173.77(3) . 3_655 ?
Br3 Te1 Br4 94.08(3) . 3_655 ?
S1 Te1 Br4 95.26(4) . 3_655 ?
Br1 Te1 Br4 170.77(3) . . ?
Br2 Te1 Br4 92.08(3) . . ?
Br3 Te1 Br4 92.74(3) . . ?
S1 Te1 Br4 88.85(4) . . ?
Br4 Te1 Br4 84.36(3) 3_655 . ?
Te1 Br4 Te1 95.64(3) 3_655 . ?
C1 S1 C2 100.3(4) . . ?
C1 S1 Te1 104.4(3) . . ?
C2 S1 Te1 106.4(3) . . ?
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 Br1 2.5206(9) . ?
Te1 Br2 2.5349(9) . ?
Te1 Br3 2.5945(9) . ?
Te1 S1 2.8216(19) . ?
Te1 Br4 2.9575(9) 3_655 ?
Te1 Br4 2.9717(9) . ?
Br4 Te1 2.9575(9) 3_655 ?
S1 C1 1.791(8) . ?
S1 C2 1.802(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
