Rerefinement of the crystal structure of SnTe~0.73(2)~Se~0.27(2)~ from single-crystal X-ray diffraction data
Moris, Silvana; Galdámez, Antonio; IUCrData 7 (2022) x220729–; doi:10.1107/S2414314622007295

data_1567381
_publ_section_title
;
 Rerefinement of the crystal structure of SnTe~0.73(2)~Se~0.27(2)~ from
 single-crystal X-ray diffraction data
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x220729
_journal_paper_doi               10.1107/S2414314622007295
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'Sn Te0.73 Se0.27'
_chemical_formula_sum            'Se0.27 Sn Te0.73'
_chemical_formula_weight         233.28
_chemical_name_systematic
;
Tin tellurium selenide
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1595(5)
_cell_length_b                   6.1595(5)
_cell_length_c                   6.1595(5)
_cell_measurement_reflns_used    553
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      39.79
_cell_measurement_theta_min      5.74
_cell_volume                     233.69(3)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg <i>et al.</i>,  2003)
;
_computing_data_collection
;
Collect (Bruker, 1997-2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            396
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.976
_diffrn_reflns_theta_min         5.735
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    23.607
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.631
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             389
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         33
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+1.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                33
_reflns_number_total             33
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4169sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        233.69(6)
_cod_database_code               1567381
_shelx_estimated_absorpt_t_min   0.201
_shelx_estimated_absorpt_t_max   0.289
_shelx_hkl_checksum              75935
_shelx_res_checksum              4524
_cod_database_fobs_code 1567381