#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/54/2015402.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_2015402
loop_
_publ_author_name
'Evgeny Goreshnik '
'Zoran Mazej '
_publ_section_title
;
 Hexafluoroiodium(VII) hexafluoroarsenate
;
_journal_coeditor_code           BC3005
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i59
_journal_page_last               i60
_journal_paper_doi               10.1107/S0108270106017719
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'As F12 I'
_chemical_formula_moiety         'F6 I, As F6'
_chemical_formula_sum            'As F12 I'
_chemical_formula_weight         429.82
_chemical_name_common            'Hexafluoroiodium(VII) hexafluoroarsenate'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.409(2)
_cell_length_b                   9.409(2)
_cell_length_c                   9.409(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      3.0631
_cell_volume                     833.0(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        CrystalClear
_computing_publication_material
;
WinGX (Version 1.70; Farrugia, 1999), enCIFer (Version 1.2; Allen et
al.,  2004) and Diamond (Version 3.1; Bergerhoff et al.,
1996)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
PATTY in DIRDIF92 (Beurskens et al.,  1992)
;
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3317
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.957
_exptl_absorpt_correction_T_max  0.2
_exptl_absorpt_correction_T_min  0.1148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.599
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc2^λ3^/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0213
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                230
_reflns_number_total             354
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bc3005.cif
_cod_data_source_block           I
_cod_original_cell_volume        832.9(3)
_cod_original_formula_sum        'As F12 I1'
_cod_database_code               2015402
_cod_database_fobs_code          2015402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'z-1/2, x, -y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'
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
I I 0.0000 0.0000 0.0000 0.0214(2) Uani d S 1
As As 0.0000 0.5000 1.0000 0.0199(2) Uani d S 1
F F1 -0.13523(17) 0.06318(17) -0.11527(15) 0.0337(5) Uani d . 1
F F2 -0.14038(17) 0.55931(17) 1.10099(15) 0.0351(5) Uani d . 1
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
I 0.0214(2) 0.0214(2) 0.0214(2) -0.00026(10) -0.00026(10) -0.00026(10)
As 0.0199(2) 0.0199(2) 0.0199(2) -0.00063(16) 0.00063(16) 0.00063(16)
F1 0.0299(10) 0.0397(11) 0.0315(10) 0.0035(8) -0.0043(8) 0.0030(8)
F2 0.0323(10) 0.0381(11) 0.0349(10) 0.0049(8) 0.0066(8) -0.0016(8)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.726 1.812
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
As -0.030 2.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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
F1 I F1 5 21 89.62(7)
F1 I F1 5 . 90.38(7)
F1 I F1 21 . 89.62(7)
F1 I F1 5 13 89.62(7)
F1 I F1 21 13 90.38(7)
F1 I F1 . 13 180.00(12)
F1 I F1 5 17 180.00(11)
F1 I F1 21 17 90.38(7)
F1 I F1 . 17 89.62(7)
F1 I F1 13 17 90.38(7)
F1 I F1 5 9 90.38(7)
F1 I F1 21 9 180.00(7)
F1 I F1 . 9 90.38(7)
F1 I F1 13 9 89.62(7)
F1 I F1 17 9 89.62(7)
F2 As F2 7_656 10_466 90.24(8)
F2 As F2 7_656 19_466 180.00(7)
F2 As F2 10_466 19_466 89.76(8)
F2 As F2 7_656 22_656 89.76(8)
F2 As F2 10_466 22_656 180.00(7)
F2 As F2 19_466 22_656 90.24(8)
F2 As F2 7_656 . 90.24(8)
F2 As F2 10_466 . 90.24(8)
F2 As F2 19_466 . 89.76(8)
F2 As F2 22_656 . 89.76(8)
F2 As F2 7_656 13_567 89.76(8)
F2 As F2 10_466 13_567 89.76(8)
F2 As F2 19_466 13_567 90.24(8)
F2 As F2 22_656 13_567 90.24(8)
F2 As F2 . 13_567 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I F1 5 1.7744(17) no
I F1 21 1.7744(17) no
I F1 . 1.7744(17) no
I F1 13 1.7744(17) no
I F1 17 1.7744(17) no
I F1 9 1.7744(17) no
As F2 7_656 1.7200(17) no
As F2 10_466 1.7200(17) no
As F2 19_466 1.7200(17) no
As F2 22_656 1.7200(17) no
As F2 . 1.7200(17) no
As F2 13_567 1.7200(17) no
