Syntheses, Crystal and Electronic Structures, and Characterizations of Quaternary Antiferromagnetic Sulfides: Ba2MFeS5 (M = Sb, Bi)
Lei Geng; Wen-Dan Cheng; Hao Zhang; Chen-Sheng Lin; Wei-Long Zhang; Ye-Yu Li; Zhang-Zhen He; Inorganic Chemistry 50 (2011) 2378–2384; doi:10.1021/ic102597y

data_4324723
_publ_section_title
;
 Syntheses, Crystal and Electronic Structures, and Characterizations of
 Quaternary Antiferromagnetic Sulfides: Ba2MFeS5 (M = Sb, Bi)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2378
_journal_page_last               2384
_journal_paper_doi               10.1021/ic102597y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba2 Bi Fe S5'
_chemical_formula_weight         699.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   12.121(5)
_cell_length_b                   8.913(4)
_cell_length_c                   8.837(4)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2609
_cell_measurement_theta_min      2.3044
_cell_volume                     954.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7096
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    29.012
_exptl_absorpt_correction_T_max  0.0777
_exptl_absorpt_correction_T_min  0.0574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    4.868
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.695
_refine_diff_density_min         -4.678
_refine_diff_density_rms         0.577
_refine_ls_extinction_coef       0.0011(2)
_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   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1112
_reflns_number_total             1169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102597y_si_001_2.cif
_cod_data_source_block           Ba2BiFeS5
_cod_original_cell_volume        954.8(7)
_cod_database_code               4324723