#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016100.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_2016100
loop_
_publ_author_name
'Nawash, Jalal M.'
'Twamley, Brendan'
'Lynn, Kelvin G.'
_publ_section_title
;
 ZnTe₆O₁₃, a new ZnO--TeO₂ phase
;
_journal_coeditor_code           IZ3022
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i66
_journal_page_last               i68
_journal_paper_doi               10.1107/S0108270107027412
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Zn1 Te6 O13'
_chemical_formula_moiety         'O13 Te6 Zn'
_chemical_formula_sum            'O13 Te6 Zn'
_chemical_formula_weight         1038.97
_chemical_name_common            ZnTe6O13
_chemical_name_systematic
;
zinc(II) hexatellurium(IV) tridecaoxide
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.1283(9)
_cell_length_b                   10.1283(9)
_cell_length_c                   18.948(3)
_cell_measurement_reflns_used    5081
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      4.77
_cell_volume                     1683.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8273
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.551
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.690
_refine_ls_extinction_coef       0.00040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         679
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+33.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                659
_reflns_number_total             679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz3022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2016100
_cod_database_fobs_code          2016100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_refinement_flags
_atom_site_occupancy
O O1 0.0000 0.0000 0.0868(3) 0.0037(14) Uani d S 1
O O2 0.2038(5) 0.1155(5) 0.1926(2) 0.0071(9) Uani d U 1
O O3 0.2515(5) 0.2509(5) 0.0511(2) 0.0074(9) Uani d . 1
O O4 0.2037(5) 0.4826(5) 0.0977(2) 0.0058(9) Uani d . 1
O O5 0.3843(5) 0.5229(5) -0.0201(2) 0.0050(9) Uani d . 1
Te Te1 0.23760(4) 0.08143(5) 0.09533(2) 0.0048(2) Uani d . 1
Te Te2 0.39512(5) 0.49509(5) 0.07609(2) 0.00422(19) Uani d . 1
Zn Zn1 0.3333 0.6667 -0.07580(6) 0.0048(3) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.004(2) 0.004(2) 0.003(3) 0.0022(11) 0.000 0.000
O2 0.005(2) 0.010(2) 0.006(2) 0.0032(18) 0.0028(17) -0.0012(16)
O3 0.011(2) 0.007(2) 0.005(2) 0.0053(17) 0.0017(17) 0.0002(17)
O4 0.005(2) 0.008(2) 0.006(2) 0.0040(18) 0.0019(16) 0.0027(17)
O5 0.008(2) 0.005(2) 0.004(2) 0.0053(19) -0.0016(16) -0.0013(16)
Te1 0.0063(3) 0.0041(3) 0.0047(3) 0.00296(18) 0.00013(14) 0.00013(15)
Te2 0.0043(3) 0.0043(3) 0.0043(3) 0.00235(17) 0.00005(14) 0.00019(14)
Zn1 0.0048(4) 0.0048(4) 0.0049(6) 0.0024(2) 0.000 0.000
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'
Zn Zn 0.2839 1.4301 '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
Te1 O1 Te1 3 . 119.43(5) ?
Te1 O1 Te1 3 2 119.43(5) ?
Te1 O1 Te1 . 2 119.43(5) ?
Te1 O2 Te1 . 13 105.55(18) ?
Te1 O2 Zn1 . 4_445 130.4(2) ?
Te1 O2 Zn1 13 4_445 122.09(19) ?
Te1 O3 Te2 . . 130.2(2) ?
Te2 O4 Te2 . 3_565 137.0(2) ?
Te2 O5 Zn1 . . 131.6(2) ?
O3 Te1 O2 . . 101.77(18) yes
O3 Te1 O1 . . 82.64(16) ?
O2 Te1 O1 . . 82.8(2) ?
O3 Te1 O2 . 13 91.17(18) ?
O2 Te1 O2 . 13 74.45(18) ?
O1 Te1 O2 . 13 154.71(18) yes
O5 Te2 O4 . . 94.86(17) ?
O5 Te2 O4 . 2_665 94.34(17) yes
O4 Te2 O4 . 2_665 93.3(2) ?
O5 Te2 O3 . . 84.47(16) ?
O4 Te2 O3 . . 83.91(17) ?
O4 Te2 O3 2_665 . 176.87(16) yes
O5 Zn1 O5 2_665 3_565 96.17(15) ?
O5 Zn1 O5 2_665 . 96.17(15) yes
O5 Zn1 O5 3_565 . 96.17(15) yes
O5 Zn1 O2 2_665 8_554 99.42(17) yes
O5 Zn1 O2 3_565 8_554 75.45(17) yes
O5 Zn1 O2 . 8_554 162.97(17) yes
O5 Zn1 O2 2_665 7_554 75.45(17) ?
O5 Zn1 O2 3_565 7_554 162.97(17) yes
O5 Zn1 O2 . 7_554 99.42(17) ?
O2 Zn1 O2 8_554 7_554 91.12(16) ?
O5 Zn1 O2 2_665 9_554 162.97(17) yes
O5 Zn1 O2 3_565 9_554 99.42(17) ?
O5 Zn1 O2 . 9_554 75.45(17) ?
O2 Zn1 O2 8_554 9_554 91.12(16) ?
O2 Zn1 O2 7_554 9_554 91.12(16) ?
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
O1 Te1 3 2.1244(7) ?
O1 Te1 . 2.1244(7) yes
O1 Te1 2 2.1244(7) ?
O2 Te1 . 1.936(4) yes
O2 Te1 13 2.168(4) yes
O2 Zn1 4_445 2.175(4) ?
O3 Te1 . 1.851(4) yes
O3 Te2 . 2.204(4) yes
O4 Te2 . 1.922(4) yes
O4 Te2 3_565 2.026(4) ?
O5 Te2 . 1.857(4) yes
Te2 O4 2_665 2.026(4) yes
O5 Zn1 . 2.061(4) yes
Te1 O2 13 2.168(4) ?
Zn1 O5 2_665 2.061(4) yes
Zn1 O5 3_565 2.061(4) yes
Zn1 O2 8_554 2.175(4) yes
Zn1 O2 7_554 2.175(4) yes
Zn1 O2 9_554 2.175(4) yes
