Y~2~TeO~6~ with the La~2~TeO~6~-type structure
Höss, Patrick; Schleid, Thomas; Acta Crystallographica Section E 63 (2007) i133–i135; doi:10.1107/S1600536807018922

data_2213598
_publ_section_title
;
 Y~2~TeO~6~ with the La~2~TeO~6~-type structure
;
_journal_coeditor_code           WM2106
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i133
_journal_page_last               i135
_journal_paper_doi               10.1107/S1600536807018922
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Y2 Te O6'
_chemical_formula_structural     'Y2 (Te O6)'
_chemical_formula_sum            'O6 Te Y2'
_chemical_formula_weight         401.42
_chemical_name_common            'yttrium orthotellurate'
_chemical_name_systematic        'Diyttrium(III) hexaoxotellurate(VI)'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   5.2456(4)
_cell_length_b                   9.0361(7)
_cell_length_c                   9.9312(8)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      1.018
_cell_volume                     470.74(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11534
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         4.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.552
_exptl_absorpt_correction_T_max  0.1642
_exptl_absorpt_correction_T_min  0.0427
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.155
_refine_ls_abs_structure_details 'Flack (1983), 454 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       0.0103(4)
_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   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0126P)^2^+2.9384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                1144
_reflns_number_total             1153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2106.cif
_cod_data_source_block           I
_cod_database_code               2213598
_cod_database_fobs_code          2213598