Structural, Thermal, and Physical Properties of the Thallium Zirconium Telluride Tl2ZrTe3
Sankar, Cheriyedath Raj; Guch, Mykhailo; Assoud, Abdeljalil; Kleinke, Holger; Chemistry of Materials 23 (2011) 3886–; doi:10.1021/cm200994t

data_4000783
_publ_section_title
;
 Structural, Thermal, and Physical Properties of the Thallium Zirconium
 Telluride Tl2ZrTe3
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3886
_journal_paper_doi               10.1021/cm200994t
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Te3 Tl2 Zr'
_chemical_formula_weight         882.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            36
_cell_length_a                   19.1179(14)
_cell_length_b                   19.1179(14)
_cell_length_c                   19.1179(14)
_cell_measurement_temperature    296(2)
_cell_volume                     6987.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66058
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    53.659
_exptl_absorpt_correction_T_max  0.2227
_exptl_absorpt_correction_T_min  0.0993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.504
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.528
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.062(6)
_refine_ls_extinction_coef       0.0000844(14)
_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   1.192
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0015P)^2^+53.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                6045
_reflns_number_total             6788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm200994t_si_001.cif
_cod_data_source_block           Tl2ZrTe3
_cod_original_sg_symbol_H-M      P213
_cod_database_code               4000783