Crystal structure of the mixed-metal trisulfide BaCu~1/3~Ta~2/3~S~3~
Bu, Kejun; He, Jianqiao; Wang, Dong; Zheng, Chong; Huang, Fuqiang; Acta Crystallographica Section E 73 (2017) 713–715; doi:10.1107/S2056989017005266

data_2242228
_publ_section_title
;
 Crystal structure of the mixed-metal trisulfide BaCu~1/3~Ta~2/3~S~3~
;
_journal_coeditor_code           WM5362
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              713
_journal_page_last               715
_journal_paper_doi               10.1107/S2056989017005266
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ba Cu0.33 Ta0.67 S3'
_chemical_formula_moiety         'Cu0.33 S3 Ta0.67, 1(Ba)'
_chemical_formula_structural     'Ba Cu0.33 Ta0.67 S3'
_chemical_formula_sum            'Ba Cu0.34 S3 Ta0.66'
_chemical_formula_weight         375.14
_chemical_name_systematic
;
Barium copper(II) tantalum(V) trisulfide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.8350(6)
_cell_length_b                   6.8350(6)
_cell_length_c                   5.8318(5)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.9246
_cell_measurement_theta_min      3.4418
_cell_volume                     235.94(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4312
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    26.336
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         125
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+4.8137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                106
_reflns_number_total             125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5362sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        235.94(5)
_cod_database_code               2242228
_shelx_hkl_checksum              97758
_shelx_res_checksum              96461
_cod_database_fobs_code 2242228