Thorium tin antimonide, ThSn~0.2~Sb~1.8~
Tkachuk, Andriy V.; Mar, Arthur; Acta Crystallographica Section E 62 (2006) i158–i159; doi:10.1107/S1600536806023622

data_2209399
_publ_section_title
;
 Thorium tin antimonide, ThSn~0.2~Sb~1.8~
;
_journal_coeditor_code           BR2010
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i158
_journal_page_last               i159
_journal_paper_doi               10.1107/S1600536806023622
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Th Sn0.20 Sb1.80'
_chemical_formula_structural     'Th Sn0.20 Sb1.80'
_chemical_formula_sum            'Sb1.8 Sn0.2 Th'
_chemical_formula_weight         474.93
_chemical_name_common            'thorium tin antimonide'
_chemical_name_systematic        'thorium tin antimonide (1/0.2/1.8)'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3501(3)
_cell_length_b                   4.3501(3)
_cell_length_c                   9.2129(6)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      4.42
_cell_volume                     174.34(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2344
_diffrn_reflns_theta_full        33.05
_diffrn_reflns_theta_max         33.05
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    57.518
_exptl_absorpt_correction_T_max  0.1088
_exptl_absorpt_correction_T_min  0.0052
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    9.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.902
_refine_diff_density_min         -4.134
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.526
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.526
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0244P)^2^+2.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                233
_reflns_number_total             233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Sb1.80 Sn0.20 Th'
_cod_database_code               2209399
_cod_database_fobs_code          2209399