Preparation and structures of tellurium(iv) halide complexes with thioether coordination
Gurnani, Chitra; Jura, Marek; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael; Dalton Transactions  (2009) 4122–4128; doi:10.1039/b902771h

data_7001321
_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 \k-goniostat'
_diffrn_measurement_method       '\f & \w 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/[\s^2^(Fo^2^)+(0.0000P)^2^+17.1893P] where P=(Fo^2^+2Fc^2^)/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