#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003120
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     809
_journal_page_last     818
_chemical_name_systematic
;
potassium hexafluoroarsenate
;
_chemical_formula_moiety     'As F6 K'
_chemical_formula_sum     'As F6 K'
_chemical_formula_iupac     'K As F6'
_chemical_formula_weight     228.008
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'R -3'
_symmetry_space_group_name_Hall     '-R 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-y,x-y,z'
    '-x+y,-x,z'
    '-x,-y,-z'
    'y,-x+y,-z'
    'x-y,x,-z'
_cell_length_a     7.3480(10)
_cell_length_b     7.3480(10)
_cell_length_c     7.274(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     340.10(10)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     45
_cell_measurement_theta_min     7
_cell_measurement_theta_max     16
_cell_measurement_temperature     291
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     3.339(3)
_exptl_crystal_density_meas     3.289(5)
_exptl_crystal_density_method     'flotation'
_exptl_crystal_F_000     318
_exptl_absorpt_coefficient_mu     4.45
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     291
_diffrn_radiation_type     'Ag K\a'
_diffrn_radiation_wavelength     0.5609
_diffrn_radiation_source     'X-ray tube'
_diffrn_measurement_device     'Hilger&Watts diffractometer'
_diffrn_measurement_method     \w-2q
_diffrn_reflns_number     1359
_diffrn_reflns_av_R_equivalents     5.54
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     14.3
_diffrn_reflns_theta_max     30.0
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     12
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     3
_diffrn_standards_interval_count     30
_diffrn_standards_decay_%     11
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    0 0 6
    1 4 0
    4 -5 0
_reflns_number_total     456
_reflns_number_observed     453
_reflns_observed_criterion     F>3.0\s(F)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .024
_refine_ls_R_factor_obs     .024
_refine_ls_wR_factor_all     .031
_refine_ls_wR_factor_obs     .031
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_obs     1.82
_refine_ls_number_reflns     453
_refine_ls_number_parameters     15
_refine_ls_hydrogen_treatment     'refxyz'
_refine_ls_weighting_scheme     'calc w=1/(\s^2^(F)+0.003F^2^)'
_refine_ls_shift/esd_max     .001
_refine_ls_shift/esd_mean     .001
_refine_diff_density_max     0.3
_refine_diff_density_min     -1.67
_refine_ls_extinction_method     'B-C type 2 isotropic'
_refine_ls_extinction_coef      140E1(12)
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    As .196 1.332 International_Tables_Vol_IV_Table_2.2B
    K .118 .156 International_Tables_Vol_IV_Table_2.2B
    F .006 .006 International_Tables_Vol_IV_Table_2.2B
    O .003 .004 International_Tables_Vol_IV_Table_2.2B
    H 0 0 International_Tables_Vol_IV_Table_2.2B
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    K 0.33333 0.66667 0.16667 0.0705(4) Uani ? ?
    As 0.00000 0.00000 0.00000 0.0457(2) Uani ? ?
    F 0.1292(2) 0.2165(2) 0.1381(2) 0.0893(9) Uani ? ?
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
    K 0.0349(2) 0.0349(2) 0.0255(3) 0.01740(10)
                                              0.0000 0.0000
    As 0.02060(10)
                 0.02060(10)
                           0.0196(2) 0.01029(6) 0.0000 0.0000
    F 0.0406(5) 0.0316(5) 0.0413(5) 0.0147(4) -0.0090(4) -0.0145(4)
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
    As F . . 1.7120(10)
                      yes
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
    F As F1 . . 90.95(7) . yes