Structures and Physical Properties of New Semiconducting Gold and Copper Polytellurides: Ba7Au2Te14 and Ba6.76Cu2.42Te14
Yanjie Cui; Abdeljalil Assoud; Jianxiao Xu; Holger Kleinke; Inorganic Chemistry 46 (2007) 1215–1221; doi:10.1021/ic061616d

data_4307113
_publ_section_title
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Structures and Physical Properties of New Semiconducting Gold and Copper
Polytellurides: Ba7Au2Te14 and Ba6.76Cu2.42Te14
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1215
_journal_page_last               1221
_journal_paper_doi               10.1021/ic061616d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ba6.76 Cu2.42 Te14'
_chemical_formula_weight         2868.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.1332(4)
_cell_length_b                   14.1332(4)
_cell_length_c                   9.2108(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1593.34(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16080
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    22.344
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.641070
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS; SAINT'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2353
_exptl_crystal_size_max          0.0090
_exptl_crystal_size_mid          0.0084
_exptl_crystal_size_min          0.0020
_refine_diff_density_max         3.298
_refine_diff_density_min         -3.105
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       0.00056(4)
_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   1.243
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0217P)^2^+29.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                1287
_reflns_number_total             1307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061616dsi20060827_041630.cif
_cod_data_source_block           Ba7-xCu2+yTe14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4307113