NaFe(TeO~3~)~2~
Weil, Matthias; Stöger, Berthold; Acta Crystallographica Section E 64 (2008) i3–i3; doi:10.1107/S1600536807065403

data_2217089
_publ_section_title
;
 NaFe(TeO~3~)~2~
;
_journal_coeditor_code           HB2673
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i3
_journal_page_last               i3
_journal_paper_doi               10.1107/S1600536807065403
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na Fe (Te O3)2'
_chemical_formula_moiety         'Fe Na O6 Te2'
_chemical_formula_structural     'Na Fe (Te O3)2'
_chemical_formula_sum            'Fe Na O6 Te2'
_chemical_formula_weight         430.04
_chemical_name_systematic
;
sodium iron(III) bis[trioxotellurate(IV)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8530(15)
_cell_length_b                   10.448(2)
_cell_length_c                   13.438(3)
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.948
_cell_measurement_theta_min      3.032
_cell_volume                     1102.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates taken from an isotypic structure'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11127
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.149
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.957
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1329
_reflns_number_total             1598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2673.cif
_cod_data_source_block           I
_cod_original_cell_volume        1102.5(4)
_cod_database_code               2217089
_cod_database_fobs_code          2217089