Synthesis, Structure, and Electronic and Physical Properties of Tl2TeS3, the First Characterized Thallium(I) Thiotellurate(IV)
Rieger, Franziska; Mudring, Anja-Verena; Chemistry of Materials 19 (2007) 221–; doi:10.1021/cm0526866

data_4001280
_publ_section_title
;
 Synthesis, Structure, and Electronic and Physical Properties of Tl2TeS3,
 the First Characterized Thallium(I) Thiotellurate(IV)
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              221
_journal_paper_doi               10.1021/cm0526866
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'S3 Te Tl2'
_chemical_formula_weight         632.52
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.155(2)
_cell_length_b                   13.526(6)
_cell_length_c                   5.9648(15)
_cell_measurement_temperature    293(2)
_cell_volume                     657.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1935
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    54.081
_exptl_crystal_density_diffrn    6.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_refine_diff_density_max         1.838
_refine_diff_density_min         -2.425
_refine_diff_density_rms         0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                324
_reflns_number_total             600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0526866si20061031_061858.cif
_cod_data_source_block           new
_cod_database_code               4001280