TlBiS~2~
Christoph L. Teske; Wolfgang Bensch; Acta Crystallographica Section E 62 (2006) i163–i165; doi:10.1107/S1600536806023646

data_2209681
_publ_section_title
;
 TlBiS~2~
;
_journal_coeditor_code           WM2019
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i163
_journal_page_last               i165
_journal_paper_doi               10.1107/S1600536806023646
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Tl Bi S2'
_chemical_formula_structural     'Tl Bi S2'
_chemical_formula_sum            'Bi S2 Tl'
_chemical_formula_weight         477.47
_chemical_name_common            'Thallium bismuth disulfide'
_chemical_name_systematic
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thallium bismuth disulfide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.1041(5)
_cell_length_b                   4.1041(5)
_cell_length_c                   21.872(4)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.8
_cell_volume                     319.05(8)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
coordinates taken from an isotypic compound (Voroshilov <i>et al.</i>,
1972)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            706
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    79.891
_exptl_absorpt_correction_T_max  0.019
_exptl_absorpt_correction_T_min  0.0025
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.153
_refine_diff_density_min         -5.554
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0493
_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/[\s^2^(Fo^2^)+(0.0911P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                108
_reflns_number_total             127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2019.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' tag value 'isomorph' was replaced with
'isomor' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2209681
_cod_database_fobs_code          2209681