Synthesis and Structural and Physical Properties of New Semiconducting Quaternary Tellurides: Ba~4~Ag~3.95~Ge~2~Te~9~ and Ba~4~Cu~3.71~Ge~2~Te~9~
Cui, Yanjie; Assoud, Abdeljalil; Kleinke, Holger; Inorganic chemistry 48 (2009) 5313–5319; doi:10.1021/ic9002884

data_4302348
_publ_section_title
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 Synthesis and Structural and Physical Properties of New Semiconducting
 Quaternary Tellurides: Ba~4~Ag~3.95~Ge~2~Te~9~ and Ba~4~Cu~3.71~Ge~2~Te~9~
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_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5313
_journal_page_last               5319
_journal_paper_doi               10.1021/ic9002884
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Ba4 Cu3.71 Ge2 Te9'
_chemical_formula_weight         2078.93
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a 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                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6464(2)
_cell_length_b                   13.5305(4)
_cell_length_c                   10.0810(3)
_cell_measurement_reflns_used    10220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.80
_cell_volume                     1179.38(6)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    Diamond
_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_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10220
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.239
_exptl_absorpt_correction_T_max  0.6536
_exptl_absorpt_correction_T_min  0.1669
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; SAINT'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1727
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.354
_refine_diff_density_min         -2.318
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00072(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   1.055
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1827
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0143P)^2^+9.9730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                1735
_reflns_number_total             1827
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338547
_cod_data_source_file            ic9002884_si_001_2.cif
_cod_data_source_block           Ba4Cu3.71Ge2Te9
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4302348