The δ-phase of SrTeO~3~ at 780K
Zavodnik, Valery E.; Ivanov, Sergey A.; Stash, Adam I.; Acta Crystallographica Section E 64 (2008) i52–; doi:10.1107/S1600536808020151

data_2218900
_publ_section_title
;
 The \d-phase of SrTeO~3~ at 780K
;
_journal_coeditor_code           BR2075
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i52
_journal_paper_doi               10.1107/S1600536808020151
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Sr Te O3'
_chemical_formula_moiety         'O3 Te , Sr'
_chemical_formula_structural     'Sr Te O3'
_chemical_formula_sum            'O3 Sr Te'
_chemical_formula_weight         263.22
_chemical_name_systematic
;
strontium tellurate(VI)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   28.438(6)
_cell_length_b                   5.9500(10)
_cell_length_c                   15.550(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    780(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      12.3
_cell_volume                     2220.3(10)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material
'CIFTAB97 (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      780(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Enraf--Nonius CAD-4 with high-temperature device'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  \b-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.3331
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1681
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.1130
_exptl_absorpt_correction_T_max  0.4748
_exptl_absorpt_correction_T_min  0.1692
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.122
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                538
_reflns_number_total             1611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2075.cif
_cod_data_source_block           I
_cod_original_cell_volume        2220.3(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2218900
_cod_database_fobs_code          2218900