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_7019864
_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            'Hf Se3 Tl2'
_chemical_formula_weight         824.11
_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                 97.435(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1544(11)
_cell_length_b                   3.8812(5)
_cell_length_c                   10.6224(14)
_cell_measurement_temperature    296(2)
_cell_volume                     333.36(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2237
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    79.992
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.594
_refine_diff_density_min         -4.451
_refine_diff_density_rms         0.688
_refine_ls_extinction_coef       0.0065(6)
_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   1.172
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0558P)^2^+2.4979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                967
_reflns_number_total             1061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30782k.txt
_cod_data_source_block           Tl2HfSe3
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7019864