Crystal Structure and Physical Properties of Fe1.5Pb5.5In10S22
Matsushita, Yoshitaka; Ueda, Yutaka; Inorganic Chemistry 45 (2006) 2022–2026; doi:10.1021/ic0515296

data_4331769
_publ_section_title
;
 Crystal Structure and Physical Properties of Fe1.5Pb5.5In10S22
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2022
_journal_page_last               2026
_journal_paper_doi               10.1021/ic0515296
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Fe1.48 In10.02 Pb5.5 S22'
_chemical_formula_weight         3078.53
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.876(1)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.558(1)
_cell_length_b                   3.8556(3)
_cell_length_c                   15.558(1)
_cell_measurement_reflns_used    8842
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.08
_cell_volume                     866.99(11)
_computing_cell_refinement       'SAINT Ver. 5'
_computing_data_collection       'SMART Ver. 5'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'CrystalMaker for Mac Ver. 6.3.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9860
_diffrn_measured_fraction_theta_max 0.9305
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.034
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998).
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.893
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1332.6
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.39
_refine_diff_density_min         -4.79
_refine_ls_extinction_coef       0.00197(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2526
_refine_ls_R_factor_all          0.05806
_refine_ls_R_factor_gt           0.03782
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.06630
_refine_ls_wR_factor_ref         0.06736
_reflns_number_gt                2181
_reflns_number_total             2530
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0515296sup1.cif
_cod_data_source_block           feinpbs
_cod_original_cell_volume        867.0(1)
_cod_original_formula_sum        'Fe1.48 In10.02 Pb5.50 S22 '
_cod_database_code               4331769