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_4000971
_publ_section_title
;
 Crystal Structure and Physical Properties of the New
 Selenide&#x2212;Tellurides Ba3Cu17&#x2212;x(Se,Te)11
;
_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 Cu14.38 Se8.3 Te2.7'
_chemical_formula_weight         2325.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_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                   12.1897(3)
_cell_length_b                   12.1897(3)
_cell_length_c                   28.2087(17)
_cell_measurement_temperature    296(2)
_cell_volume                     3629.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    32.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             6045
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.052
_refine_diff_density_min         -2.993
_refine_diff_density_rms         0.447
_refine_ls_extinction_coef       0.000223(12)
_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   1.299
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0015P)^2^+420.8886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                1220
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802304k_si_002.cif
_cod_data_source_block           Ba3Cu14.4Se8.3Te2.7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_original_formula_sum        'Ba3 Cu14.38 Se8.30 Te2.70'
_cod_database_code               4000971