Stabilization by a Divalent Transition Metal in Lead Indium Quaternary Selenide, Fe0.47Pb8.04In17.37Se34, and Specific Indium Coordination
Matsushita, Yoshitaka; Sugiyama, Kazumasa; Ueda, Yutaka; Inorganic Chemistry 45 (2006) 6598–6600; doi:10.1021/ic0611600

data_4332971
_publ_section_title
;
 Stabilization by a Divalent Transition Metal in Lead Indium Quaternary
 Selenide, Fe0.47Pb8.04In17.37Se34, and Specific Indium Coordination
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6598
_journal_page_last               6600
_journal_paper_doi               10.1021/ic0611600
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Fe0.47 In17.37 Pb8.04 Se34'
_chemical_formula_weight         6371.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6427(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.2098(2)
_cell_length_b                   4.06725(4)
_cell_length_c                   28.3909(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1520.37(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            8965
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    49.070
_exptl_absorpt_correction_T_max  0.0840
_exptl_absorpt_correction_T_min  0.0364
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2679
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.702
_refine_diff_density_min         -2.679
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.000036(13)
_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   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2827
_reflns_number_total             5239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0611600sup1.cif
_cod_data_source_block           fpise01
_cod_original_cell_volume        1520.36(3)
_cod_database_code               4332971