The solid solution Na~0.39~(NH~4~)~1.61~SO~4~·Te(OH)~6~
Ktari, Lilia; Abdelhedi, Mohamed; Dammak, Mohamed; Cousson, Alain; Kolsi, Abdelwaheb; Acta Crystallographica Section E 64 (2008) i18–i19; doi:10.1107/S1600536808003425

data_2217841
_publ_section_title
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 The solid solution Na~0.39~(NH~4~)~1.61~SO~4~&#x00B7;Te(OH)~6~
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_journal_coeditor_code           WM2171
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i18
_journal_page_last               i19
_journal_paper_doi               10.1107/S1600536808003425
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na0.39 (N H4)1.61 S O4, Te (O H)6'
_chemical_formula_structural     '((N H4)1.61 Na0.39) (S O4) Te (O H)6'
_chemical_formula_sum            'H6 N1.61 Na0.39 O10 S Te'
_chemical_formula_weight         357.22
_chemical_name_systematic
;
sodium ammonium sulfate--telluric acid (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 106.580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6900(10)
_cell_length_b                   6.5920(10)
_cell_length_c                   11.3450(10)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.7
_cell_volume                     981.26(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            919
_diffrn_reflns_theta_full        29.571
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         1.596
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             678.224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         638
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000105
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982);
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are: 0.527 0.367 0.302
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0535
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                638
_reflns_number_total             849
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H6 N1.61 Na0.39 O10 S1 Te1'
_cod_database_code               2217841
_cod_database_fobs_code          2217841