Structures and properties of the ternary thallium chalcogenides Tl(2)MQ(3) (M = Zr, Hf; Q = S, Se).
Sankar, Cheriyedath Raj; Kuropatwa, Bryan A.; Assoud, Abdeljalil; Kleinke, Holger; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9646–9650; doi:10.1039/c2dt30782k

data_7019865
_publ_section_title
;
 Structures and properties of the ternary thallium chalcogenides
 Tl(2)MQ(3) (M = Zr, Hf; Q = S, Se).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9646
_journal_page_last               9650
_journal_paper_doi               10.1039/c2dt30782k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'S3 Tl2 Zr'
_chemical_formula_weight         596.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9159(10)
_cell_length_b                   3.7651(5)
_cell_length_c                   10.2756(13)
_cell_measurement_temperature    293(2)
_cell_volume                     303.65(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2327
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    55.502
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                850
_reflns_number_total             1007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30782k.txt
_cod_data_source_block           Tl2ZrS3
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7019865