Syntheses, Structure, and a Mössbauer and Magnetic Study of Ba4Fe2I5S4
Danielle L. Gray; Gary J. Long; Fernande Grandjean; Raphaël P. Hermann; James A. Ibers; Inorganic Chemistry 47 (2008) 94–100; doi:10.1021/ic701085c

data_4303995
_publ_section_title
;
Syntheses, Structure, and a M\"ossbauer and Magnetic Study of Ba4Fe2I5S4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              94
_journal_page_last               100
_journal_paper_doi               10.1021/ic701085c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ba4 Fe2 I5 S4'
_chemical_formula_weight         1423.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   13.7583(13)
_cell_length_b                   13.7583(13)
_cell_length_c                   5.1261(7)
_cell_measurement_reflns_used    4575
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      3.309
_cell_volume                     970.32(19)
_computing_cell_refinement       'SMART Version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART Version 5.054 (Bruker, 2000)'
_computing_data_reduction        'Saint-Plus Version 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'Crystalmaker for Windows version 1.3 (2005)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5782
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.800
_exptl_absorpt_correction_T_max  0.60575
_exptl_absorpt_correction_T_min  0.20095
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.503
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.302
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.302
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0300P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                632
_reflns_number_total             650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701085c.cif
_cod_data_source_block           Ba4Fe2S4I5
_cod_database_code               4303995