#------------------------------------------------------------------------------
#$Date: 2021-06-11 10:18:02 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563339
loop_
_publ_author_name
'Ling, Jie'
'Ward, Matthew'
'Burns, Peter C.'
_publ_section_title
;
 Hydrothermal syntheses and structures of the uranyl tellurates
 AgUO2(HTeO5) and Pb2UO2(TeO6)
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              401
_journal_page_last               404
_journal_paper_doi               10.1016/j.jssc.2010.12.007
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         AgUO2(HTeO5)
_chemical_formula_sum            'Ag O7 Te U'
_chemical_formula_weight         585.50
_chemical_name_common            'Silver uranyl hydrogen tellurate'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   none
_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            8
_cell_length_a                   7.0849(19)
_cell_length_b                   11.986(3)
_cell_length_c                   13.913(4)
_cell_measurement_reflns_used    1375
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.93
_cell_volume                     1181.5(6)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8550
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    35.513
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.425
_refine_diff_density_min         -4.077
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+50.9976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1030
_reflns_number_total             1375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-401.CIF
_cod_data_source_block           Ag
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1181.5(5)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1563339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.14485(7) 0.03052(5) 0.31691(3) 0.01131(19) Uani 1 1 d . . .
Te1 Te 0.14423(13) -0.03749(8) 0.07368(6) 0.0110(2) Uani 1 1 d . . .
Ag1 Ag 0.0393(3) -0.28549(17) -0.03011(16) 0.0657(7) Uani 1 1 d . . .
O5 O 0.1464(16) 0.1766(10) 0.2986(7) 0.022(2) Uani 1 1 d . . .
O4 O 0.3218(15) 0.0310(9) 0.1568(7) 0.018(2) Uani 1 1 d . . .
O3 O 0.0688(15) 0.0974(8) 0.0031(6) 0.014(2) Uani 1 1 d . . .
O2 O 0.1350(16) -0.1176(10) 0.3348(7) 0.022(3) Uani 1 1 d . . .
O6 O 0.3196(15) -0.0735(10) -0.0224(6) 0.018(2) Uani 1 1 d . . .
O1 O -0.0284(16) 0.0013(9) 0.1731(6) 0.016(2) Uani 1 1 d . . .
O7 O 0.1775(16) -0.1891(10) 0.1190(7) 0.024(3) Uani 1 1 d . . .
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 U1 O2 178.1(5) . .
O5 U1 O6 85.3(4) . 2
O2 U1 O6 95.2(5) . 2
O5 U1 O4 91.5(5) . 6_556
O2 U1 O4 86.7(5) . 6_556
O6 U1 O4 87.4(4) 2 6_556
O5 U1 O1 98.6(5) . 6_656
O2 U1 O1 83.2(5) . 6_656
O6 U1 O1 82.4(3) 2 6_656
O4 U1 O1 164.9(4) 6_556 6_656
O5 U1 O1 91.6(4) . .
O2 U1 O1 87.2(4) . .
O6 U1 O1 155.0(4) 2 .
O4 U1 O1 67.8(4) 6_556 .
O1 U1 O1 122.6(3) 6_656 .
O5 U1 O4 82.5(4) . .
O2 U1 O4 98.2(4) . .
O6 U1 O4 142.2(4) 2 .
O4 U1 O4 128.5(3) 6_556 .
O1 U1 O4 64.4(3) 6_656 .
O1 U1 O4 61.3(4) . .
O5 U1 Te1 95.3(3) . .
O2 U1 Te1 84.4(3) . .
O6 U1 Te1 173.8(3) 2 .
O4 U1 Te1 98.8(2) 6_556 .
O1 U1 Te1 91.4(2) 6_656 .
O1 U1 Te1 31.3(3) . .
O4 U1 Te1 32.2(2) . .
O5 U1 Ag1 150.3(3) . 7_556
O2 U1 Ag1 29.3(3) . 7_556
O6 U1 Ag1 69.0(3) 2 7_556
O4 U1 Ag1 73.2(3) 6_556 7_556
O1 U1 Ag1 92.7(3) 6_656 7_556
O1 U1 Ag1 105.2(3) . 7_556
O4 U1 Ag1 127.0(3) . 7_556
Te1 U1 Ag1 111.88(5) . 7_556
O5 U1 U1 86.5(4) . 6_556
O2 U1 U1 91.7(4) . 6_556
O6 U1 U1 123.2(3) 2 6_556
O4 U1 U1 36.8(2) 6_556 6_556
O1 U1 U1 154.3(2) 6_656 6_556
O1 U1 U1 31.8(3) . 6_556
O4 U1 U1 91.6(2) . 6_556
Te1 U1 U1 63.04(2) . 6_556
Ag1 U1 U1 95.08(4) 7_556 6_556
O5 U1 U1 85.8(4) . 6_656
O2 U1 U1 95.7(3) . 6_656
O6 U1 U1 110.7(3) 2 6_656
O4 U1 U1 161.4(2) 6_556 6_656
O1 U1 U1 32.2(2) 6_656 6_656
O1 U1 U1 93.8(3) . 6_656
O4 U1 U1 32.9(2) . 6_656
Te1 U1 U1 63.18(2) . 6_656
Ag1 U1 U1 116.50(3) 7_556 6_656
U1 U1 U1 124.55(3) 6_556 6_656
O6 Te1 O4 95.4(5) . .
O6 Te1 O1 178.4(5) . .
O4 Te1 O1 83.0(5) . .
O6 Te1 O7 86.3(5) . .
O4 Te1 O7 97.3(5) . .
O1 Te1 O7 94.0(5) . .
O6 Te1 O3 90.7(4) . .
O4 Te1 O3 97.4(4) . .
O1 Te1 O3 89.3(4) . .
O7 Te1 O3 165.2(4) . .
O6 Te1 O3 92.1(4) . 5
O4 Te1 O3 172.0(4) . 5
O1 Te1 O3 89.5(4) . 5
O7 Te1 O3 85.9(4) . 5
O3 Te1 O3 79.7(5) . 5
O6 Te1 Te1 91.9(3) . 5
O4 Te1 Te1 137.0(3) . 5
O1 Te1 Te1 89.2(3) . 5
O7 Te1 Te1 125.5(3) . 5
O3 Te1 Te1 40.1(3) . 5
O3 Te1 Te1 39.7(3) 5 5
O6 Te1 U1 138.2(3) . .
O4 Te1 U1 46.0(3) . .
O1 Te1 U1 40.3(3) . .
O7 Te1 U1 84.4(3) . .
O3 Te1 U1 107.1(3) . .
O3 Te1 U1 127.5(3) 5 .
Te1 Te1 U1 126.08(5) 5 .
O2 Ag1 O3 133.6(4) 7 5
O2 Ag1 O6 94.8(4) 7 4_445
O3 Ag1 O6 113.8(4) 5 4_445
O2 Ag1 O7 140.4(4) 7 .
O3 Ag1 O7 64.8(3) 5 .
O6 Ag1 O7 108.5(3) 4_445 .
O2 Ag1 U1 22.3(3) 7 7
O3 Ag1 U1 153.6(2) 5 7
O6 Ag1 U1 75.4(3) 4_445 7
O7 Ag1 U1 138.1(3) . 7
Te1 O4 U1 138.6(6) . 6_656
Te1 O4 U1 101.8(4) . .
U1 O4 U1 110.3(4) 6_656 .
Te1 O3 Te1 100.3(5) . 5
Te1 O3 Ag1 141.0(5) . 5
Te1 O3 Ag1 100.4(4) 5 5
U1 O2 Ag1 128.4(6) . 7_556
Te1 O6 U1 135.4(6) . 2_554
Te1 O6 Ag1 111.9(4) . 4_545
U1 O6 Ag1 112.3(4) 2_554 4_545
Te1 O1 U1 135.5(5) . 6_556
Te1 O1 U1 108.5(5) . .
U1 O1 U1 116.0(4) 6_556 .
Te1 O7 Ag1 96.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O5 1.770(12) .
U1 O2 1.794(12) .
U1 O6 2.308(9) 2
U1 O4 2.318(11) 6_556
U1 O1 2.346(11) 6_656
U1 O1 2.373(9) .
U1 O4 2.556(10) .
U1 Te1 3.4808(13) .
U1 Ag1 3.7034(19) 7_556
U1 U1 4.0019(10) 6_556
U1 U1 4.0019(10) 6_656
Te1 O6 1.875(9) .
Te1 O4 1.896(11) .
Te1 O1 1.904(10) .
Te1 O7 1.937(11) .
Te1 O3 1.966(10) .
Te1 O3 1.984(10) 5
Te1 Te1 3.0312(18) 5
Ag1 O2 2.312(11) 7
Ag1 O3 2.410(10) 5
Ag1 O6 2.411(11) 4_445
Ag1 O7 2.569(11) .
Ag1 U1 3.7034(19) 7
O4 U1 2.318(11) 6_656
O3 Te1 1.984(10) 5
O3 Ag1 2.410(10) 5
O2 Ag1 2.312(11) 7_556
O6 U1 2.308(9) 2_554
O6 Ag1 2.411(11) 4_545
O1 U1 2.346(11) 6_556
