Ba<sub>4</sub>FeAgS<sub>6</sub>: a new antiferromagnetic and semiconducting quaternary sulfide.
Panigrahi, Gopabandhu; Yadav, Sweta; Jana, Subhendu; Ramanujachary, K. V.; Niranjan, Manish K.; Prakash, Jai; Dalton transactions (Cambridge, England : 2003) 52 (2023) 621–634; doi:10.1039/d2dt03209k

data_7711805
_publ_section_title
;
 Ba<sub>4</sub>FeAgS<sub>6</sub>: a new antiferromagnetic and
 semiconducting quaternary sulfide.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              621
_journal_page_last               634
_journal_paper_doi               10.1039/d2dt03209k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'Ag Ba4 Fe S6'
_chemical_formula_weight         905.44
_chemical_name_systematic        'Barium Iron silver sulphur (4-1-1-6)'
_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-2017/1
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.015(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6367(5)
_cell_length_b                   12.0291(7)
_cell_length_c                   13.2510(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.35
_cell_volume                     1301.55(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    15.379
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    4.621
_exptl_crystal_description       Block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.00169(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.5324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3990
_reflns_number_total             4072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03209k2.cif
_cod_data_source_block           Ba4FeAgS6
_cod_depositor_comments          'Adding full bibliography for 7711805.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711805
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   'SADABS (Sheldrick, 2016/2)'
_shelx_res_checksum              82047
_shelx_hkl_checksum              8989