(NH~4~)~2~(SO~4~)~0.71~(SeO~4~)~0.29~Te(OH)~6~
Abdelhedi, Mohamed; Dammak, Mohamed; Cousson, Alain; Jérome, Marrot; Abdelwaheb, Kolsi; Acta Crystallographica Section E 63 (2007) i148–i148; doi:10.1107/S1600536807024075

data_2213925
_publ_contact_author_address
;   Laboratoire L\'eon Brillouin
    CE/Saclay, B\^at. 563
    91191 Gif-sur-Yvette Cedex
    France
    and
    Laboratoire de l'Etat Solide
    Facult\'e des Sciences de Sfax
    3018 Sfax Tunisie
;
_publ_contact_author_email       m_abdelhedi2002@yahoo.fr
_publ_contact_author_fax         21674274437
_publ_contact_author_name        'Abdelhedi Mohamed'
_publ_contact_author_phone       21623359355
_publ_section_title
;
 (NH~4~)~2~(SO~4~)~0.71~(SeO~4~)~0.29~Te(OH)~6~
;
_journal_coeditor_code           PK2023
_journal_date_accepted           2007-05-15
_journal_date_recd_electronic    2007-05-12
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i148
_journal_page_last               i148
_journal_paper_category          QI
_journal_paper_doi               10.1107/S1600536807024075
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         '2(N H4)+, O4 S0.71 Se0.29 2-, H6 O6 Te'
_chemical_formula_sum            'H14 N2 O10 S0.71 Se0.29 Te'
_chemical_formula_weight         385.23
_chemical_name_systematic        'Diammonium sulfate-selenate tellurate'
_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
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 106.8270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7340(2)
_cell_length_b                   6.65830(10)
_cell_length_c                   11.4582(2)
_cell_measurement_reflns_used    7138
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.7
_cell_volume                     1002.93(3)
_computing_cell_refinement       DENZO/SCALEPACK
_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
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f rotation scans with 2\%steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14354
_diffrn_reflns_theta_full        29.5
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         3.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.20
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             724.66
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       22.5(17)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.000517
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, 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:
0.466 0.314 0.278
Prince, E. (1982). <i>Mathematical Techniques in Crystallography and
Materials Science</i>. Springer-Verlag: New York.
Watkin, D. (1994). <i>Acta Cryst.</i> A<b>50</b>, 411--437.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0267
_refine_ls_wR_factor_gt          0.0214
_refine_ls_wR_factor_ref         0.0214
_reflns_number_gt                2213
_reflns_number_total             2940
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pk2023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H14 N2 O10 S0.71 Se0.29 Te1'
_cod_database_code               2213925
_cod_database_fobs_code          2213925