New Barium Copper Chalcogenides Synthesized Using Two Different Chalcogen Atoms: Ba2Cu6-xSTe4 and Ba2Cu6-xSeyTe5-y
Oottil Mayasree; Cheriyedath Raj Sankar; Abdeljalil Assoud; Holger Kleinke; Inorganic Chemistry 50 (2011) 4580–4585; doi:10.1021/ic2002628

data_4325081
_publ_section_title
;
 New Barium Copper Chalcogenides Synthesized Using Two Different Chalcogen
 Atoms: Ba2Cu6-xSTe4 and Ba2Cu6-xSeyTe5-y
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4580
_journal_page_last               4585
_journal_paper_doi               10.1021/ic2002628
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba2 Cu5.64 Se1.1 Te3.9'
_chemical_formula_weight         1217.78
_chemical_name_systematic
; 
 ? 
;
_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                   9.7048(6)
_cell_length_b                   14.1853(9)
_cell_length_c                   4.3840(3)
_cell_measurement_temperature    296(2)
_cell_volume                     603.53(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4345
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    28.648
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.2077
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX 2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.728
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.00347(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   1.109
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0141P)^2^+4.3289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                940
_reflns_number_total             974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2002628_si_004.cif
_cod_data_source_block           Ba2Cu6SeTe4
_cod_original_formula_sum        'Ba2 Cu5.64 Se1.10 Te3.90'
_cod_database_code               4325081