Redetermination of Ag~2~[TeO~2~(OH)~4~]: a revised hydrogen-bonding scheme
Weil, Matthias; Acta Crystallographica Section E 63 (2007) i77–i79; doi:10.1107/S1600536807007970

data_2212577
_publ_section_title
;
 Redetermination of Ag~2~[TeO~2~(OH)~4~]: a revised hydrogen-bonding
 scheme
;
_journal_coeditor_code           HB2295
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i77
_journal_page_last               i79
_journal_paper_doi               10.1107/S1600536807007970
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ag2 [Te O2 (O H)4]'
_chemical_formula_structural     'Ag2 (Te O2 (O H)4)'
_chemical_formula_sum            'Ag2 H4 O6 Te'
_chemical_formula_weight         443.37
_chemical_name_systematic
;
Disilver(I) tetrahydroxodioxotellurate(VI)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   none
_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                   18.5845(18)
_cell_length_b                   6.4186(7)
_cell_length_c                   8.8790(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.213
_cell_measurement_theta_min      11.273
_cell_volume                     1059.1(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates taken from a previous refinement'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        34.92
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.748
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    5.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.909
_refine_diff_density_min         -3.142
_refine_ls_abs_structure_details 'Flack (1983), 554 Friedel pairs'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_coef       0.00918(18)
_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   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0192P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                1140
_reflns_number_total             1167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2295.cif
_cod_data_source_block           I
_cod_database_code               2212577
_cod_database_fobs_code          2212577