#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/70/2217089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217089
loop_
_publ_author_name
'Weil, Matthias'
'Stöger, Berthold'
_publ_section_title
;
 NaFe(TeO₃)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       ω
_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/[σ²(Fo²)+(0.0323P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Te Te1 0.54652(4) 0.28714(3) 0.42454(2) 0.00780(9) Uani d 1
Te Te2 0.08184(4) 0.00810(3) 0.76667(2) 0.00932(9) Uani d 1
Fe Fe 0.30472(10) 0.49980(6) -0.02064(5) 0.00866(15) Uani d 1
Na Na 0.8320(3) 0.2417(2) 0.64216(19) 0.0254(6) Uani d 1
O O1 0.3210(4) 0.3435(3) 0.4480(3) 0.0122(7) Uani d 1
O O2 0.4293(5) 0.1849(4) 0.2665(3) 0.0169(8) Uani d 1
O O3 0.3696(4) 0.1292(3) 0.0402(3) 0.0106(7) Uani d 1
O O4 0.4983(4) 0.1292(3) 0.4888(3) 0.0104(7) Uani d 1
O O5 0.3769(5) 0.0296(3) 0.6643(3) 0.0107(7) Uani d 1
O O6 0.2625(5) 0.4796(3) 0.1281(3) 0.0119(7) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Te1 O3 . 2_655 92.59(15) n
O1 Te1 O4 . . 90.44(15) n
O3 Te1 O4 2_655 . 95.54(16) n
O2 Te2 O6 7_656 4_546 100.85(16) n
O2 Te2 O5 7_656 3_456 99.64(16) n
O6 Te2 O5 4_546 3_456 98.64(16) n
O3 Fe O1 4 7_655 101.34(15) ?
O3 Fe O5 4 6_566 87.79(15) ?
O1 Fe O5 7_655 6_566 93.64(15) ?
O3 Fe O6 4 . 95.17(15) ?
O1 Fe O6 7_655 . 92.48(15) ?
O5 Fe O6 6_566 . 172.55(15) ?
O3 Fe O4 4 2_654 174.47(15) ?
O1 Fe O4 7_655 2_654 81.12(15) ?
O5 Fe O4 6_566 2_654 87.11(14) ?
O6 Fe O4 . 2_654 89.65(14) ?
O3 Fe O4 4 6_566 95.20(15) ?
O1 Fe O4 7_655 6_566 163.16(15) ?
O5 Fe O4 6_566 6_566 83.80(14) ?
O6 Fe O4 . 6_566 89.11(14) ?
O4 Fe O4 2_654 6_566 82.13(15) ?
O5 Na O6 8_665 2_655 170.30(17) ?
O5 Na O3 8_665 2_655 68.14(13) ?
O6 Na O3 2_655 2_655 106.13(15) ?
O5 Na O2 8_665 7_756 92.37(15) ?
O6 Na O2 2_655 7_756 93.05(14) ?
O3 Na O2 2_655 7_756 160.49(15) ?
O5 Na O2 8_665 2_655 76.12(14) ?
O6 Na O2 2_655 2_655 94.86(14) ?
O3 Na O2 2_655 2_655 73.11(14) ?
O2 Na O2 7_756 2_655 102.25(16) ?
O5 Na O1 8_665 8_665 115.91(14) ?
O6 Na O1 2_655 8_665 67.10(12) ?
O3 Na O1 2_655 8_665 68.55(13) ?
O2 Na O1 7_756 8_665 124.14(15) ?
O2 Na O1 2_655 8_665 129.82(15) ?
O5 Na O4 8_665 8_665 63.09(12) ?
O6 Na O4 2_655 8_665 123.02(15) ?
O3 Na O4 2_655 8_665 68.23(12) ?
O2 Na O4 7_756 8_665 104.45(14) ?
O2 Na O4 2_655 8_665 131.48(14) ?
O1 Na O4 8_665 8_665 58.10(12) ?
O5 Na O3 8_665 7_756 109.39(14) ?
O6 Na O3 2_655 7_756 80.11(13) ?
O3 Na O3 2_655 7_756 117.64(17) ?
O2 Na O3 7_756 7_756 68.48(13) ?
O2 Na O3 2_655 7_756 168.98(14) ?
O1 Na O3 8_665 7_756 57.21(11) ?
O4 Na O3 8_665 7_756 58.59(11) ?
Te1 O1 Fe . 7_656 140.2(2) ?
Te1 O1 Na . 8_565 91.60(15) ?
Fe O1 Na 7_656 8_565 94.66(14) ?
Te2 O2 Na 7_655 7_755 105.36(18) ?
Te2 O2 Na 7_655 2_654 104.09(17) ?
Na O2 Na 7_755 2_654 94.82(15) ?
Te1 O3 Fe 2_654 4_545 116.98(18) ?
Te1 O3 Na 2_654 2_654 114.90(17) ?
Fe O3 Na 4_545 2_654 90.19(14) ?
Te1 O3 Na 2_654 7_755 85.51(13) ?
Fe O3 Na 4_545 7_755 153.87(17) ?
Na O3 Na 2_654 7_755 91.93(13) ?
Te1 O4 Fe . 2_655 113.01(17) ?
Te1 O4 Fe . 6_556 143.49(19) ?
Fe O4 Fe 2_655 6_556 97.87(15) ?
Te1 O4 Na . 8_565 90.52(14) ?
Fe O4 Na 2_655 8_565 135.71(17) ?
Fe O4 Na 6_556 8_565 79.65(12) ?
Te2 O5 Fe 3_556 6_556 131.84(19) ?
Te2 O5 Na 3_556 8_565 112.72(17) ?
Fe O5 Na 6_556 8_565 89.63(14) ?
Te2 O6 Fe 4_556 . 127.7(2) ?
Te2 O6 Na 4_556 2_654 106.73(16) ?
Fe O6 Na . 2_654 102.93(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na O5 8_665 2.434(4) y
Na O6 2_655 2.436(4) y
Na O3 2_655 2.491(4) y
Na O2 7_756 2.581(5) y
Na O2 2_655 2.755(5) y
Na O1 8_665 2.758(4) y
Na O4 8_665 2.788(4) y
Na O3 7_756 2.958(4) y
Fe O3 4 1.942(4) y
Fe O1 7_655 1.955(4) y
Fe O5 6_566 2.036(3) y
Fe O6 . 2.037(4) y
Fe O4 2_654 2.055(4) y
Fe O4 6_566 2.078(4) y
Te1 O1 . 1.893(4) y
Te1 O3 2_655 1.901(4) y
Te1 O4 . 1.901(4) y
Te2 O2 7_656 1.849(4) y
Te2 O6 4_546 1.892(4) y
Te2 O5 3_456 1.899(4) y
