##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     CRYSTALS_ver_12-03-99
_journal_date_recd_electronic     2005-02-24
_journal_date_accepted     2005-03-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      4
_journal_page_first     i55
_journal_page_last     i57
_journal_paper_category     EI
_publ_contact_author_name     'Dammak Mohamed'
_publ_contact_author_address
;
       Laboratoire de l'Etat Solide
       Faculté des Sciences de Sfax
       BP 802
       3018 Sfax Tunisie.
;
_publ_contact_author_email     meddammak@yahoo.fr
_publ_contact_author_fax     ' (216) 74 27 44 37 '
_publ_contact_author_phone     ' (216) 98 63 62 72 '
_publ_section_title
;
Dipotassium selenate tellurate
;
loop_
    _publ_author_name
    _publ_author_address
    'Dammak, Mohamed'
;
Laboratoire de l'Etat Solide
Faculté des Sciences de Sfax
3018 Sfax
Tunisia
;
    'Cousson, Alain'
;
CEA/Saclay
LLB
Bâtiment 563
91191 Gif-sur-Yvette Cedex
France
;
    'Nierlich, Martine'
;
CEA/Saclay
SCM
Bâtiment 125
91191 Gif-sur-Yvette Cedex
France
;
data_I
_chemical_name_systematic
;
potassium selenate tellurate
;
_chemical_formula_moiety     'H6 O6 Te, O4 Se, 2K +'
_chemical_formula_sum     'H6 K2 O10 Se Te'
_chemical_formula_iupac     'K2 Se O4 Te (O H)6'
_chemical_formula_weight     450.81
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    'x+1/2,y+1/2,z'
    '-x+1/2,-y+1/2,-z'
    '-x,y,-z+1/2'
    'x,-y,z+1/2'
    '-x+1/2,y+1/2,-z+1/2'
    'x+1/2,-y+1/2,z+1/2'
_cell_length_a     11.536(2)
_cell_length_b     6.4270(10)
_cell_length_c     13.898(3)
_cell_angle_alpha     90
_cell_angle_beta     105.95(3)
_cell_angle_gamma     90
_cell_volume     990.8(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3431
_cell_measurement_theta_min     2
_cell_measurement_theta_max     25
_cell_measurement_temperature     293
_exptl_crystal_description     prism
_exptl_crystal_colour     white
_exptl_crystal_size_max     0.1
_exptl_crystal_size_mid     0.05
_exptl_crystal_size_min     0.050
_exptl_crystal_density_diffrn     3.022
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     840.0
_exptl_absorpt_coefficient_mu     7.549
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(MULABS in PLATON; Spek, 1998)'
_exptl_absorpt_correction_T_min     0.641
_exptl_absorpt_correction_T_max     0.680
_exptl_special_details
;
 Unit cell dimensions were determined from more than a thousand
reflections in all the angular range, taken from ten frames
with φ steps of 2°.A 180° range in φ was scanned during
data collection  with 2°φ steps and 8s exposure by frame.The
crystal to detector distance was 28mm.
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method     'φ rotation scans with 2°steps'
_diffrn_reflns_number     3431
_diffrn_reflns_av_R_equivalents     0.042
_diffrn_reflns_theta_min     3.05
_diffrn_reflns_theta_max     25.69
_diffrn_measured_fraction_theta_max     0.975
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     918
_reflns_number_gt     883
_reflns_threshold_expression     I>3.00σ(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0185
_refine_ls_wR_factor_ref     0.0208
_refine_ls_goodness_of_fit_ref     1.0363
_refine_ls_number_reflns     883
_refine_ls_number_parameters     79
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_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/[A₀T₀(x) + A₁T₁(x) ... + Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients = 1.85 -0.632 1.40, respectively,
and x = Fcalc/Fₘₐₓ
;
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_refine_ls_shift/su_max     0.001586
_refine_diff_density_max     0.87
_refine_diff_density_min     -0.56
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_extinction_coef     87.(3)
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'K   ' 0.1790 0.2500 'International_Tables_Vol_IV_Table_2.2B'
    'Se  ' -0.1780 2.2230 'International_Tables_Vol_IV_Table_2.2B'
    'Te  ' -0.7720 1.6750 'International_Tables_Vol_IV_Table_2.2B'
    'O   ' 0.0080 0.0060 'International_Tables_Vol_IV_Table_2.2B'
    'H   ' 0.0000 0.0000 'International_Tables_Vol_IV_Table_2.2B'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_cell_refinement
;
DENZO
;
_computing_data_reduction
;
DENZO
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Brendt, 1999)
;
_computing_publication_material
;
CRYSTALS
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_type_symbol
    Te1 0.2500 0.2500 0.0000 0.0147 Uani 1.0000 Te
    Se1 0.0000 0.28752(6) 0.2500 0.0155 Uani 1.0000 Se
    K1 0.64897(6) 0.69960(10)
                            0.64109(5) 0.0320 Uani 1.0000 K
    O1 0.23268(19) 0.2153(3) 0.13253(14) 0.0245 Uani 1.0000 O
    O2 0.09939(16) 0.1107(3) -0.05302(14) 0.0259 Uani 1.0000 O
    O3 0.16966(17) 0.5130(3) -0.01024(13) 0.0254 Uani 1.0000 O
    O4 0.11687(17) 0.1409(3) 0.29889(14) 0.0313 Uani 1.0000 O
    O5 -0.03331(16) 0.4322(3) 0.33604(13) 0.0279 Uani 1.0000 O
    H1 0.167(4) 0.275(5) 0.135(2) 0.033(9) Uiso 1.0000 H
    H2 0.112(3) 0.027(6) -0.095(3) 0.050(10)
                                           Uiso 1.0000 H
    H3 0.100(4) 0.514(6) -0.059(3) 0.055(11) Uiso 1.0000 H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Te1 0.01564(18) 0.01477(17) 0.01401(16) -0.00066(7) 0.00440(10)
                                                                  0.00009(6)
    Se1 0.0155(2) 0.01606(19) 0.0148(2) 0.0000 0.00393(14) 0.0000
    K1 0.0268(3) 0.0235(3) 0.0447(4) 0.0011(3) 0.0083(3) -0.0007(3)
    O1 0.0279(11) 0.0287(9) 0.0184(8) 0.0028(8) 0.0091(7) 0.0019(7)
    O2 0.0212(9) 0.0276(9) 0.0301(9) -0.0050(7) 0.0091(7) -0.0095(8)
    O3 0.0290(10)
                0.0182(9) 0.0265(9) 0.0069(7) 0.0029(8) -0.0007(7)
    O4 0.0280(10)
                0.0340(10)
                         0.0330(10)
                                  0.0107(8) 0.0104(8) 0.0126(8)
    O5 0.0300(10)
                0.0278(9) 0.0284(9) -0.0003(7) 0.0115(7) -0.0114(7)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Te1 O1 . . 1.9195(18) yes
    Te1 O1 . 4_555 1.9195(18) no
    Te1 O2 . . 1.9131(18) yes
    Te1 O2 . 4_555 1.9131(18) no
    Te1 O3 . . 1.9141(17) yes
    Te1 O3 . 4_555 1.9141(17) no
    Se1 O4 . . 1.6322(18) yes
    Se1 O4 . 5_555 1.6322(18) no
    Se1 O5 . . 1.6416(16) yes
    Se1 O5 . 5_555 1.6416(16) no
    K1 O1 . 8_555 2.849(2) yes
    K1 O2 . 7_555 2.847(2) yes
    K1 O3 . 8_565 2.8580(18) yes
    K1 O4 . 2_666 2.794(2) yes
    K1 O5 . 4_566 2.7775(19) yes
    O1 O2 . . 2.699(3) no
    O1 O2 . 4_555 2.721(3) no
    O1 O3 . . 2.708(3) no
    O1 O3 . 4_555 2.713(3) no
    O1 O5 . 5_555 2.824(3) no
    O2 O3 . . 2.726(3) no
    O2 O3 . 4_555 2.686(3) no
    O2 O4 . 6_554 2.668(3) no
    O3 O5 . 6_564 2.724(3) no
    O4 O4 . 5_555 2.665(4) no
    O4 O5 . . 2.695(2) no
    O4 O5 . 5_555 2.638(2) no
    O5 O5 . 5_555 2.706(3) no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Te1 O1 . . 4_555 179.994 no
    O1 Te1 O2 . . . 89.55(8) yes
    O1 Te1 O2 4_555 . . 90.45(8) yes
    O1 Te1 O2 . . 4_555 90.45(8) no
    O1 Te1 O2 4_555 . 4_555 89.55(8) no
    O2 Te1 O2 . . 4_555 179.994 no
    O1 Te1 O3 . . . 89.89(8) yes
    O1 Te1 O3 4_555 . . 90.11(8) yes
    O2 Te1 O3 . . . 90.85(8) yes
    O2 Te1 O3 4_555 . . 89.15(8) yes
    O1 Te1 O3 . . 4_555 90.11(8) no
    O1 Te1 O3 4_555 . 4_555 89.89(8) no
    O2 Te1 O3 . . 4_555 89.15(8) no
    O2 Te1 O3 4_555 . 4_555 90.85(8) no
    O3 Te1 O3 . . 4_555 179.994 no
    O4 Se1 O4 . . 5_555 109.47(15) yes
    O4 Se1 O5 . . . 110.84(9) yes
    O4 Se1 O5 5_555 . . 107.36(9) yes
    O4 Se1 O5 . . 5_555 107.36(9) no
    O4 Se1 O5 5_555 . 5_555 110.84(9) no
    O5 Se1 O5 . . 5_555 110.99(14) no
    O1 K1 O2 8_555 . 7_555 96.13(6) no
    O1 K1 O3 8_555 . 8_565 118.44(5) no
    O2 K1 O3 7_555 . 8_565 95.22(6) no
    O1 K1 O4 8_555 . 2_666 92.57(6) no
    O2 K1 O4 7_555 . 2_666 168.01(6) no
    O3 K1 O4 8_565 . 2_666 73.33(5) no
    O1 K1 O5 8_555 . 4_566 168.82(6) no
    O2 K1 O5 7_555 . 4_566 76.22(5) no
    O3 K1 O5 8_565 . 4_566 70.94(5) no
    O4 K1 O5 2_666 . 4_566 96.23(6) no
    Te1 O1 K1 . . 8_454 105.94(8) no
    Te1 O1 O2 . . . 45.13(6) no
    K1 O1 O2 8_454 . . 72.31(6) no
    K1 O1 O2 8_454 . 4_555 133.55(8) no
    O2 O1 O2 . . 4_555 89.81(7) no
    K1 O1 O3 8_454 . . 131.75(9) no
    O2 O1 O3 . . . 60.55(7) no
    O2 O1 O3 4_555 . . 59.31(7) no
    K1 O1 O3 8_454 . 4_555 73.97(6) no
    O2 O1 O3 . . 4_555 59.51(7) no
    O2 O1 O3 4_555 . 4_555 60.22(7) no
    O3 O1 O3 . . 4_555 89.84(7) no
    Te1 O1 O5 . . 5_555 113.26(9) no
    K1 O1 O5 8_454 . 5_555 98.96(7) no
    O2 O1 O5 . . 5_555 89.79(8) no
    O2 O1 O5 4_555 . 5_555 124.12(9) no
    O3 O1 O5 . . 5_555 72.45(7) no
    O3 O1 O5 4_555 . 5_555 149.29(9) no
    Te1 O2 K1 . . 7_545 140.51(9) no
    Te1 O2 O1 . . . 45.32(6) no
    K1 O2 O1 7_545 . . 127.05(8) no
    K1 O2 O1 7_545 . 4_555 119.18(8) no
    O1 O2 O1 . . 4_555 90.19(7) no
    K1 O2 O3 7_545 . . 96.16(7) no
    O1 O2 O3 . . . 59.88(7) no
    O1 O2 O3 4_555 . . 59.76(7) no
    Te1 O2 O3 . . 4_555 45.44(5) no
    K1 O2 O3 7_545 . 4_555 172.10(8) no
    O1 O2 O3 . . 4_555 60.50(7) no
    O1 O2 O3 4_555 . 4_555 60.11(7) no
    O3 O2 O3 . . 4_555 90.03(7) no
    Te1 O2 O4 . . 6_554 109.12(8) no
    K1 O2 O4 7_545 . 6_554 94.04(7) no
    O1 O2 O4 . . 6_554 138.10(10)
                                no
    O1 O2 O4 4_555 . 6_554 73.90(7) no
    O3 O2 O4 . . 6_554 131.45(9) no
    O3 O2 O4 4_555 . 6_554 78.16(8) no
    Te1 O3 K1 . . 8_464 130.74(8) no
    Te1 O3 O1 . . . 45.13(5) no
    K1 O3 O1 8_464 . . 88.70(7) no
    Te1 O3 O1 . . 4_555 45.02(5) no
    K1 O3 O1 8_464 . 4_555 160.63(9) no
    O1 O3 O1 . . 4_555 90.16(7) no
    K1 O3 O2 8_464 . . 133.91(8) no
    O1 O3 O2 . . . 59.57(7) no
    O1 O3 O2 4_555 . . 60.02(6) no
    Te1 O3 O2 . . 4_555 45.41(5) no
    K1 O3 O2 8_464 . 4_555 103.08(7) no
    O1 O3 O2 . . 4_555 60.57(7) no
    O1 O3 O2 4_555 . 4_555 59.99(7) no
    O2 O3 O2 . . 4_555 89.97(7) no
    Te1 O3 O5 . . 6_564 117.82(9) no
    K1 O3 O5 8_464 . 6_564 105.42(7) no
    O1 O3 O5 . . 6_564 131.74(9) no
    O1 O3 O5 4_555 . 6_564 89.66(8) no
    O2 O3 O5 . . 6_564 79.14(8) no
    O2 O3 O5 4_555 . 6_564 148.91(9) no
    Se1 O4 K1 . . 2_666 122.20(10)
                                 no
    Se1 O4 O2 . . 6_555 116.24(9) no
    K1 O4 O2 2_666 . 6_555 105.30(8) no
    K1 O4 O4 2_666 . 5_555 155.78(6) no
    O2 O4 O4 6_555 . 5_555 96.49(8) no
    K1 O4 O5 2_666 . . 107.91(8) no
    O2 O4 O5 6_555 . . 94.84(8) no
    O4 O4 O5 5_555 . . 58.95(6) no
    K1 O4 O5 2_666 . 5_555 94.95(7) no
    O2 O4 O5 6_555 . 5_555 152.65(9) no
    O4 O4 O5 5_555 . 5_555 61.10(7) no
    O5 O4 O5 . . 5_555 60.96(9) no
    Se1 O5 K1 . . 4_566 141.40(10)
                                 no
    Se1 O5 O1 . . 5_555 101.34(9) no
    K1 O5 O1 4_566 . 5_555 88.03(6) no
    Se1 O5 O3 . . 6_565 108.76(9) no
    K1 O5 O3 4_566 . 6_565 97.85(7) no
    O1 O5 O3 5_555 . 6_565 120.23(8) no
    K1 O5 O4 4_566 . . 165.47(9) no
    O1 O5 O4 5_555 . . 106.28(8) no
    O3 O5 O4 6_565 . . 77.34(7) no
    K1 O5 O4 4_566 . 5_555 126.36(8) no
    O1 O5 O4 5_555 . 5_555 66.77(7) no
    O3 O5 O4 6_565 . 5_555 135.78(9) no
    O4 O5 O4 . . 5_555 59.96(9) no
    K1 O5 O5 4_566 . 5_555 111.30(5) no
    O1 O5 O5 5_555 . 5_555 125.30(9) no
    O3 O5 O5 6_565 . 5_555 107.50(10)
                                    no
    O4 O5 O5 . . 5_555 58.47(6) no
    O4 O5 O5 5_555 . 5_555 60.57(6) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 O5 5_555 0.85(4) 1.98(4) 2.824(3) 170(4) yes
    O2 H2 O4 6_554 0.84(4) 1.83(4) 2.668(3) 171(3) yes
    O3 H3 O5 6_564 0.90(4) 1.84(4) 2.724(3) 169(4) yes
