#------------------------------------------------------------------------------
#$Date: 2015-05-31 05:08:15 +0300 (Sun, 31 May 2015) $
#$Revision: 137579 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/60/2106022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106022
loop_
_publ_author_name
'Göbel, Ole F.'
'ten Elshof, Johan E.'
'Kaminsky, Werner'
'Hannss, Matthias'
_publ_section_title
;
 Optical anomaly in artificial cubic hieratite, K₂[SiF₆]
;
_journal_coeditor_code           XK5019
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               333
_journal_paper_doi               10.1107/S2052520615007507
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'F6 K2 Si'
_chemical_formula_weight         220.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1345(8)
_cell_length_b                   8.1345(8)
_cell_length_c                   8.1345(8)
_cell_measurement_reflns_used    2659
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      39.95
_cell_measurement_theta_min      5.01
_cell_volume                     538.26(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2010)'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction
'SAINT V7.68A (Bruker, 2010), SADABS-2008/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3622
_diffrn_reflns_theta_full        40.28
_diffrn_reflns_theta_max         40.28
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.3956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                113
_reflns_number_total             116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xk5019sup1.cf
_cod_data_source_block           I
_cod_database_code               2106022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_type_symbol
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
F F 0.20675(11) 0.0000 0.0000 0.0292(2) Uani d S 1 8
Si Si 0.0000 0.0000 0.0000 0.01660(16) Uani d S 1 48
K K 0.2500 0.2500 0.2500 0.02396(14) Uani d S 1 24
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
Si F K . . 96.974(18)
Si F K . 25_544 96.974(18)
K F K . 25_544 166.05(4)
Si F K . 169 96.974(18)
K F K . 169 89.155(4)
K F K 25_544 169 89.155(4)
Si F K . 145 96.974(18)
K F K . 145 89.155(4)
K F K 25_544 145 89.155(4)
K F K 169 145 166.05(4)
F Si F 105 9 180.0
F Si F 105 101 90.0
F Si F 9 101 90.0
F Si F 105 97 90.0
F Si F 9 97 90.0
F Si F 101 97 90.0
F Si F 105 5 90.0
F Si F 9 5 90.0
F Si F 101 5 180.0
F Si F 97 5 90.0
F Si F 105 . 90.0
F Si F 9 . 90.0
F Si F 101 . 90.0
F Si F 97 . 180.0
F Si F 5 . 90.0
F Si K 105 97 54.740(10)
F Si K 9 97 125.3
F Si K 101 97 54.740(10)
F Si K 97 97 54.740(10)
F Si K 5 97 125.3
F Si K . 97 125.3
F Si K 105 . 125.3
F Si K 9 . 54.740(10)
F Si K 101 . 125.3
F Si K 97 . 125.3
F Si K 5 . 54.740(10)
F Si K . . 54.740(10)
K Si K 97 . 180.0
F Si K 105 169 54.740(10)
F Si K 9 169 125.3
F Si K 101 169 125.3
F Si K 97 169 125.3
F Si K 5 169 54.740(10)
F Si K . 169 54.740(10)
K Si K 97 169 109.5
K Si K . 169 70.5
F Si K 105 49_454 54.740(10)
F Si K 9 49_454 125.3
F Si K 101 49_454 125.3
F Si K 97 49_454 54.740(10)
F Si K 5 49_454 54.740(10)
F Si K . 49_454 125.3
K Si K 97 49_454 70.5
K Si K . 49_454 109.5
K Si K 169 49_454 70.5
F Si K 105 73_445 125.3
F Si K 9 73_445 54.740(10)
F Si K 101 73_445 54.740(10)
F Si K 97 73_445 54.740(10)
F Si K 5 73_445 125.3
F Si K . 73_445 125.3
K Si K 97 73_445 70.5
K Si K . 73_445 109.5
K Si K 169 73_445 180.0
K Si K 49_454 73_445 109.5
F Si K 105 25_544 54.740(10)
F Si K 9 25_544 125.3
F Si K 101 25_544 54.740(10)
F Si K 97 25_544 125.3
F Si K 5 25_544 125.3
F Si K . 25_544 54.740(10)
K Si K 97 25_544 70.5
K Si K . 25_544 109.5
K Si K 169 25_544 70.5
K Si K 49_454 25_544 109.5
K Si K 73_445 25_544 109.5
F K F . 9 48.47(3)
F K F . 5 48.47(3)
F K F 9 5 48.46(3)
F K F . 81 119.513(2)
F K F 9 81 166.05(4)
F K F 5 81 119.513(2)
F K F . 53 119.513(2)
F K F 9 53 119.513(2)
F K F 5 53 166.05(4)
F K F 81 53 71.21(3)
F K F . 25 166.05(4)
F K F 9 25 119.513(2)
F K F 5 25 119.513(2)
F K F 81 25 71.21(3)
F K F 53 25 71.21(3)
F K F . 153 71.21(3)
F K F 9 153 90.845(4)
F K F 5 153 119.513(2)
F K F 81 153 90.845(4)
F K F 53 153 48.46(3)
F K F 25 153 119.513(2)
F K F . 169 90.845(4)
F K F 9 169 119.513(2)
F K F 5 169 71.21(3)
F K F 81 169 48.46(3)
F K F 53 169 119.513(2)
F K F 25 169 90.845(4)
F K F 153 169 119.513(2)
F K F . 125 119.514(2)
F K F 9 125 71.21(3)
F K F 5 125 90.845(4)
F K F 81 125 119.513(2)
F K F 53 125 90.845(4)
F K F 25 125 48.46(3)
F K F 153 125 119.513(2)
F K F 169 125 119.513(2)
F K F . 173 71.21(3)
F K F 9 173 119.513(2)
F K F 5 173 90.845(4)
F K F 81 173 48.46(3)
F K F 53 173 90.845(4)
F K F 25 173 119.513(2)
F K F 153 173 71.21(3)
F K F 169 173 48.46(3)
F K F 125 173 166.05(4)
F K F . 129 119.514(2)
F K F 9 129 90.845(4)
F K F 5 129 71.21(3)
F K F 81 129 90.845(4)
F K F 53 129 119.513(2)
F K F 25 129 48.46(3)
F K F 153 129 166.05(4)
F K F 169 129 71.21(3)
F K F 125 129 48.46(3)
F K F 173 129 119.513(2)
F K F . 145 90.845(4)
F K F 9 145 71.21(3)
F K F 5 145 119.513(2)
F K F 81 145 119.513(2)
F K F 53 145 48.46(3)
F K F 25 145 90.845(4)
F K F 153 145 48.46(3)
F K F 169 145 166.05(4)
F K F 125 145 71.21(3)
F K F 173 145 119.513(2)
F K F 129 145 119.513(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
F Si . 1.6818(9)
F K . 2.8974(3)
F K 25_544 2.8974(3)
F K 169 2.8974(3)
F K 145 2.8974(3)
Si F 105 1.6818(9)
Si F 9 1.6818(9)
Si F 101 1.6818(9)
Si F 97 1.6818(9)
Si F 5 1.6818(9)
Si K 97 3.5223(3)
Si K . 3.5223(3)
Si K 169 3.5223(3)
Si K 49_454 3.5223(3)
Si K 73_445 3.5223(3)
Si K 25_544 3.5223(3)
K F 9 2.8974(3)
K F 5 2.8974(3)
K F 81 2.8974(3)
K F 53 2.8974(3)
K F 25 2.8974(3)
K F 153 2.8974(3)
K F 169 2.8974(3)
K F 125 2.8974(3)
K F 173 2.8974(3)
K F 129 2.8974(3)
K F 145 2.8974(3)

_cod_database_fobs_code 2106022
