<i>trans</i>-Tetrachlorobis(<i>N</i>,<i>N</i>'-dimethylimidazolidine-2-thione)tellurium(IV), a thiourea complex of tellurium with asymmetric Te—S bonds
Husebye, Steinar; Törnroos, Karl W.; Acta Crystallographica Section C 56 (2000) 1242–1244; doi:10.1107/S0108270100009392

data_2011387
_publ_section_title
;<i>trans</i>-Tetrachlorobis(<i>N</i>,<i>N</i>'-dimethylimidazolidine-2-thione)tellurium(IV),
 a thiourea complex of tellurium with asymmetric Te---S bonds
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1242
_journal_page_last               1244
_journal_paper_doi               10.1107/S0108270100009392
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Te Cl4 (C5 H10 N2 S)2]'
_chemical_formula_moiety         'C10 H20 Cl4 N4 S2 Te'
_chemical_formula_sum            'C10 H20 Cl4 N4 S2 Te'
_chemical_formula_weight         529.82
_chemical_melting_point          478.0(10)
_chemical_name_systematic
;
trans-Tetrachlorobis(N,N'-dimethylimidazolidine-2-thione)tellurium(IV)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2386(9)
_cell_length_b                   9.4823(7)
_cell_length_c                   28.063(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.27
_cell_volume                     3788.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .961
_diffrn_measurement_device_type  'Bruker SMART 2K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62390
_diffrn_reflns_theta_full        32.41
_diffrn_reflns_theta_max         32.41
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.353
_exptl_absorpt_correction_T_max  .843
_exptl_absorpt_correction_T_min  .493
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick 1997)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.24
_refine_diff_density_min         -.70
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .296(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         12745
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0114P)^2^+3.9629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .052
_reflns_number_gt                12135
_reflns_number_total             12745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1048.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '477-479' was changed to '478.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '477-479' was changed to '478.0(10)'
- the average value was taken and precision was
estimated.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3788.8(5)
_cod_database_code               2011387
_cod_database_fobs_code          2011387