K~2~(SO~4~)~0.63~(SeO~4~)~0.37~·Te(OH)~6~
Abdelhedi, Mohamed; Ktari, Lilia; Dammak, Mohamed; Cousson, Alain; Kolsi, Abdelwaheb; Acta Crystallographica Section E 63 (2007) i153–i154; doi:10.1107/S1600536807027705

data_2214419
_publ_section_title
;
 K~2~(SO~4~)~0.63~(SeO~4~)~0.37~&#x00B7;Te(OH)~6~
;
_journal_coeditor_code           WM2119
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i153
_journal_page_last               i154
_journal_paper_doi               10.1107/S1600536807027705
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K2 (S O4)0.63 (Se O4)0.37 Te (O H)6'
_chemical_formula_moiety         'H6 O6 Te, O4 S0.63 Se0.37, 2(K)'
_chemical_formula_sum            'H6 K2 O10 S0.63 Se0.37 Te'
_chemical_formula_weight         421.16
_chemical_name_systematic        'Dipotassium sulfate/selenate tellurate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                102.138(2)
_cell_angle_beta                 90.073(2)
_cell_angle_gamma                116.9430(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2463(2)
_cell_length_b                   6.6470(2)
_cell_length_c                   13.1326(4)
_cell_measurement_reflns_used    7138
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.7
_cell_volume                     472.28(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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f rotation scans with 2\% width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69116
_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    5.63
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.961
_exptl_crystal_description       prism
_exptl_crystal_F_000             397.250
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.40
_refine_diff_density_min         -2.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0914
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, [Watkin (1994). Acta Cryst.
A50, 411--437; Prince,
(1982). Mathematical Techniques in Crystallography and Materials
Science. Springer-Verlag: New York.]
[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:
4.11 -3.38 2.64
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0508
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1719
_reflns_number_total             2787
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_formula_sum        'H6 K2 O10 S0.63 Se0.37 Te1'
_cod_database_code               2214419
_cod_database_fobs_code          2214419