Ternary Rare-Earth Selenides with the U3ScS6 Structure Type: Synthesis, Characterization, and Some Magnetic Properties of Ln3TSe6 (Ln = Sm, Gd; T = In, Cr) and Tb3CrSe6
Olivier Tougait; James A. Ibers; Inorganic Chemistry 39 (2000) 1790–1794; doi:10.1021/ic9914802

data_4320892
_publ_contact_author_address
; Department of Chemistry
  Northwestern University
  2145 Sheridan Rd.
  Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ibers@chem.nwu.edu
_publ_contact_author_fax         (847)491-2976
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       (847)491-5449
_publ_section_title
;
 Ternary Rare-Earth Selenides with the U3ScS6 Structure Type: Synthesis,
 Characterization, and Some Magnetic Properties of Ln3TSe6 (Ln = Sm, Gd; T
 = In, Cr) and Tb3CrSe6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1790
_journal_page_last               1794
_journal_paper_doi               10.1021/ic9914802
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'In Se6 Sm3'
_chemical_formula_weight         1039.63
_chemical_name_common            'trisamarium indium hexaselenide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.177(3)
_cell_length_b                   17.352(4)
_cell_length_c                   4.0625(8)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.5225
_cell_measurement_theta_min      2.3475
_cell_volume                     999.4(4)
_computing_cell_refinement       'SAINT-Plus version 6.0 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus version 6.0 (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6264
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    41.421
_exptl_absorpt_correction_T_max  0.56011
_exptl_absorpt_correction_T_min  0.11661
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            lustrous_black
_exptl_crystal_density_diffrn    6.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.582
_refine_ls_extinction_coef       0.00039(5)
_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   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0247
_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^)+(0.04Fo^2^)^2^]  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                1233
_reflns_number_total             1389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9914802_2.cif
_cod_data_source_block           Sm3InSe6
_cod_original_cell_volume        999.4(3)
_cod_database_code               4320892