Dipotassium selenate tellurate
Dammak, Mohamed; Cousson, Alain; Nierlich, Martine; Acta Crystallographica Section E 61 (2005) i55–i57; doi:10.1107/S1600536805008329

data_2205401
_publ_section_title
;
 Dipotassium selenate tellurate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i55
_journal_page_last               i57
_journal_paper_doi               10.1107/S1600536805008329
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'K2 Se O4 Te (O H)6'
_chemical_formula_moiety         'H6 O6 Te, O4 Se, 2K +'
_chemical_formula_sum            'H6 K2 O10 Se Te'
_chemical_formula_weight         450.81
_chemical_name_systematic
;
potassium selenate tellurate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.536(2)
_cell_length_b                   6.4270(10)
_cell_length_c                   13.898(3)
_cell_measurement_reflns_used    3431
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     990.8(3)
_computing_cell_refinement
;
DENZO
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
DENZO
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Brendt, 1999)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.975
_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  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3431
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.549
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 1998)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_description       prism
_exptl_crystal_F_000             840.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       87.(3)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0363
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         883
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001586
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Robust Weighting (Prince, 1982); W = [weight][1-(\dF/6\sF)^2^]^2^,
where [weight] is calculated from the Chebychev polynomial:
[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 = 1.85 -0.632 1.40, respectively,
and x = F~calc~/F~max~
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0208
_reflns_number_gt                883
_reflns_number_total             918
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            br6184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205401
_cod_database_fobs_code          2205401