Ba4FeCuS6: a new mixed metal sulfide with a pseudo-zero-dimensional structure containing rare CuS3 units
Rout, Sambit S. S.; Panigrahi, Gopabandhu; Yadav, Sweta; Ramanujachary, K. V.; Prakash, Jai; New Journal of Chemistry 48 (2024) 18177–18186; doi:10.1039/D4NJ03944K

data_7063488
_publ_section_title
;
 Ba4FeCuS6: a new mixed metal sulfide with a pseudo-zero-dimensional
 structure containing rare CuS3 units
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18177
_journal_page_last               18186
_journal_paper_doi               10.1039/D4NJ03944K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'Ba4 Cu Fe S6'
_chemical_formula_weight         861.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.676(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6875(5)
_cell_length_b                   11.9709(6)
_cell_length_c                   13.0563(8)
_cell_measurement_reflns_used    39942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.4
_cell_volume                     1286.32(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         2.368
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.692
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.447
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.904
_refine_diff_density_min         -2.702
_refine_diff_density_rms         0.373
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0617
_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
'w=1/[\s^2^(Fo^2^)+66.8327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2598
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03944k2.cif
_cod_data_source_block           Ba4FeCuS6_mono
_cod_depositor_comments          'Adding full bibliography for 7063488.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063488
_shelx_shelxl_version_number     2019/1
_exptl_absorpt_special_details   SADABS-2016/2
_shelx_res_checksum              59839