<i>trans</i>-Bis(1<i>H</i>-benzimidazole-1-thione-κ<i>S</i>)tetrachlorotellurium methanol disolvate
Fleischer, Holger; Schollmeyer, Dieter; Acta Crystallographica Section E 58 (2002) o901–o903; doi:10.1107/S1600536802012424

data_2201705
_publ_section_title
;<i>trans</i>-Bis(1<i>H</i>-benzimidazole-1-thione-\k<i>S</i>)tetrachlorotellurium
 methanol disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o901
_journal_page_last               o903
_journal_paper_doi               10.1107/S1600536802012424
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C16 H20 Cl4 N4 O2 S2 Te'
_chemical_formula_moiety         'C16 H20 Cl4 N4 O2 S2 Te'
_chemical_formula_sum            'C16 H20 Cl4 N4 O2 S2 Te'
_chemical_formula_weight         633.88
_chemical_name_systematic
;
trans-Bis(1H-benzimidazole-1-thione-\kS)tetrachlorotellurium methanol
disolvate
;
_space_group_IT_number           14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.785(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7211(11)
_cell_length_b                   12.4005(7)
_cell_length_c                   11.6049(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      25.0
_cell_volume                     1218.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       \k-geometry
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2465
_diffrn_reflns_theta_full        73.9
_diffrn_reflns_theta_max         73.9
_diffrn_reflns_theta_min         5.3
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.45
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[according to de Meulenaer & Tompa (1965) in PLATON (Spek, 2001)]'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.63
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.104
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                1938
_reflns_number_total             2465
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ya6112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201705
_cod_database_fobs_code          2201705