Crystal Structure and Physical Properties of the New Selenide−Tellurides Ba3Cu17−x(Se,Te)11
Kuropatwa, Bryan; Cui, Yanjie; Assoud, Abdeljalil; Kleinke, Holger; Chemistry of Materials 21 (2009) 88–; doi:10.1021/cm802304k

data_4000970
_publ_section_title
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 Crystal Structure and Physical Properties of the New
 Selenide&#x2212;Tellurides Ba3Cu17&#x2212;x(Se,Te)11
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_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              88
_journal_paper_doi               10.1021/cm802304k
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Ba3 Cu14.35 Se8.55 Te2.45'
_chemical_formula_weight         2311.74
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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            6
_cell_length_a                   12.1718(4)
_cell_length_b                   12.1718(4)
_cell_length_c                   28.197(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3617.8(3)
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            7644
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    32.956
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Saint
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6012
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.007
_refine_diff_density_max         7.071
_refine_diff_density_min         -2.932
_refine_diff_density_rms         0.541
_refine_ls_extinction_coef       0.00050(3)
_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   1.177
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0000P)^2^+1075.6835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1304
_reflns_number_total             1330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802304k_si_001.cif
_cod_data_source_block           Ba3Cu14.4Se8.6Te2.5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               4000970