Redetermination of SrTe~3~O~8~ from a hydrothermally grown single crystal
Weil, Matthias; Stöger, Berthold; Acta Crystallographica Section E 63 (2007) i116–i118; doi:10.1107/S1600536807015073

data_2213325
_publ_section_title
;
 Redetermination of SrTe~3~O~8~ from a hydrothermally grown single
 crystal
;
_journal_coeditor_code           GW2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i116
_journal_page_last               i118
_journal_paper_doi               10.1107/S1600536807015073
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Sr Te3 O8'
_chemical_formula_structural     'Sr (Te3 O8)'
_chemical_formula_sum            'O8 Sr Te3'
_chemical_formula_weight         598.42
_chemical_name_systematic
;
tellurium compound strontium
ditellurate(IV) tellurate(VI)
;
_space_group_IT_number           84
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_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            2
_cell_length_a                   6.8321(3)
_cell_length_b                   6.8321(3)
_cell_length_c                   6.7605(5)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.951
_cell_measurement_theta_min      2.982
_cell_volume                     315.56(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3678
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.144
_exptl_absorpt_correction_T_max  0.3500
_exptl_absorpt_correction_T_min  0.3063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.039
_refine_diff_density_min         -2.076
_refine_ls_extinction_coef       0.0018(6)
_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   1.201
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0267P)^2^+2.521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                525
_reflns_number_total             530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2008.cif
_cod_data_source_block           I
_cod_database_code               2213325
_cod_database_fobs_code          2213325