Cs~2~(SO~4~)~0.57~(SeO~4~)~0.43~·Te(OH)~6~, an adduct between dicaesium sulfate selenate and telluric acid
Abdelhedi, Mohamed; Dammak, Mohamed; Cousson, Alain; Nierlich, Martine; Abdelwaheb, Kolsi; Acta Crystallographica Section E 61 (2005) i256–i258; doi:10.1107/S1600536805034574

data_2207376
_publ_section_title
;
 Cs~2~(SO~4~)~0.57~(SeO~4~)~0.43~&#x00B7;Te(OH)~6~, an adduct between
 dicaesium sulfate selenate and telluric acid
;
_journal_coeditor_code           WM6095
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i256
_journal_page_last               i258
_journal_paper_doi               10.1107/S1600536805034574
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs2 (S O4)0.57 (Se O4)0.43, Te (O H)6'
_chemical_formula_structural     '(Cs2 ((S O4).57 Se O4).43) (Te (O H)6)'
_chemical_formula_sum            'Cs2 H6 O10 S0.57 Se0.43 Te'
_chemical_formula_weight         611.68
_chemical_name_systematic        'Dicesium 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_primary     heavy
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 111.095(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2646(4)
_cell_length_b                   7.3926(4)
_cell_length_c                   12.6354(6)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      1.77
_cell_volume                     1068.84(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.916
_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  0.042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2044
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.824
_diffrn_reflns_theta_min         1.780
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.120
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.765
_exptl_crystal_description       prism
_exptl_crystal_F_000             1063.2
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.43
_refine_diff_density_min         -2.54
_refine_ls_extinction_coef       17.2(14)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   0.9374
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000204
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Weighting scheme: Chebychev polynomial (Watkin, 1994; Prince,
1982) w = 1/[2.38T~0~(x)-2.95T~1~(x)+2.50T~2~-1.02T~3~+0.340T~n-1~(x)],
where x = F~calc~/F~max~; robust weighting (Prince, 1982): W =
w[1-(\dF/6\sF)^2^]^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0349
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                1216
_reflns_number_total             1881
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm6095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cs2 H6 O10 S0.57 Se0.43 Te1'
_cod_database_code               2207376
_cod_database_fobs_code          2207376