Single crystals of SnTe~3~O~8~ in the millimetre range grown by chemical vapor transport reactions
Ketter, Michael; Weil, Matthias; Acta Crystallographica Section E 77 (2021) 1276–1279; doi:10.1107/S2056989021011828

data_2243989
_publ_section_title
;
 Single crystals of SnTe~3~O~8~ in the millimetre range grown by chemical
 vapor transport reactions
;
_journal_coeditor_code           HB7998
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1276
_journal_page_last               1279
_journal_paper_doi               10.1107/S2056989021011828
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Sn Te3 O8'
_chemical_formula_sum            'O8 Sn Te3'
_chemical_formula_weight         629.49
_chemical_name_systematic
;
Tin(IV) trioxidotellurate(IV)
;
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1574(4)
_cell_length_b                   11.1574(4)
_cell_length_c                   11.1574(4)
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.850
_cell_measurement_theta_min      3.652
_cell_volume                     1388.96(9)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from previous refinement'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14087
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.159
_diffrn_reflns_theta_min         3.652
_exptl_absorpt_coefficient_mu    16.041
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.4515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    6.021
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.855
_refine_ls_extinction_coef       0.00046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2017/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+1.9293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                697
_reflns_number_total             735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7998sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1388.96(15)
_cod_database_code               2243989
_shelx_hkl_checksum              2130
_shelx_res_checksum              68580
_cod_database_fobs_code 2243989