#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:55:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179269 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318956.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_4318956
loop_
_publ_author_name
'Ashwani Vij'
'Fook S. Tham'
'Vandana Vij'
'William W. Wilson'
'Karl O. Christe'
_publ_section_title
;
 Structures of the BrF4+ and IF4+ Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6397
_journal_page_last               6403
_journal_paper_doi               10.1021/ic025900q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'F10 I Sb'
_chemical_formula_weight         438.65
_chemical_name_common            'tetrafluoroiodate hexafluoroantimonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   8.2702(9)
_cell_length_b                   8.3115(9)
_cell_length_c                   20.607(2)
_cell_measurement_reflns_used    '90 frames'
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      1.98
_cell_volume                     1416.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3584
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        '< 1%'
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_interval_time  'start and end of data collection'
_exptl_absorpt_coefficient_mu    8.396
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_correction_T_min  0.1520
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Color
_exptl_crystal_density_diffrn    4.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Squar
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00289(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0241
_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)+(0.0380P)²+0.9380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                631
_reflns_number_total             726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025900q_s1_2.cif
_cod_data_source_block           IF4SbF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.5000 0.2500 0.150477(19) 0.01604(19) Uani 1 2 d S . .
Sb2 Sb 0.0000 0.2500 0.08569(2) 0.01345(19) Uani 1 2 d S . .
F1 F 0.3786(2) 0.1313(2) 0.20476(9) 0.0274(5) Uani 1 1 d . . .
F2 F 0.3490(2) 0.4031(2) 0.17427(10) 0.0324(5) Uani 1 1 d . . .
F3 F 0.0000 0.2500 -0.0042(2) 0.0291(8) Uani 1 2 d S . .
F4 F 0.0000 0.2500 0.17521(15) 0.0248(7) Uani 1 2 d S . .
F5 F 0.2238(2) 0.2069(2) 0.08570(9) 0.0276(4) Uani 1 1 d . . .
F6 F 0.0439(2) 0.4725(2) 0.08532(10) 0.0283(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0171(3) 0.0150(3) 0.0160(3) 0.000 0.000 -0.00119(7)
Sb2 0.0140(3) 0.0130(3) 0.0134(3) 0.000 0.000 0.00049(7)
F1 0.0336(9) 0.0279(10) 0.0207(9) 0.0048(8) 0.0030(7) -0.0085(7)
F2 0.0289(8) 0.0235(9) 0.0448(12) -0.0054(8) 0.0087(9) 0.0051(7)
F3 0.0383(16) 0.0379(18) 0.0112(17) 0.000 0.000 0.0077(9)
F4 0.0312(15) 0.0323(18) 0.0109(17) 0.000 0.000 -0.0011(8)
F5 0.0175(8) 0.0350(9) 0.0302(10) 0.0007(9) 0.0010(8) 0.0047(8)
F6 0.0361(9) 0.0162(9) 0.0326(11) 0.0010(8) 0.0021(9) -0.0037(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 I1 F1 103.06(12) 6_554 . ?
F1 I1 F2 80.48(9) 6_554 . ?
F1 I1 F2 80.53(8) . . ?
F1 I1 F2 80.53(8) 6_554 6_554 ?
F1 I1 F2 80.48(9) . 6_554 ?
F2 I1 F2 149.24(13) . 6_554 ?
F4 Sb2 F3 180.0 . . ?
F4 Sb2 F6 90.24(6) . 6_454 ?
F3 Sb2 F6 89.76(6) . 6_454 ?
F4 Sb2 F6 90.24(6) . . ?
F3 Sb2 F6 89.76(6) . . ?
F6 Sb2 F6 179.53(12) 6_454 . ?
F4 Sb2 F5 90.00(6) . 6_454 ?
F3 Sb2 F5 90.00(6) . 6_454 ?
F6 Sb2 F5 89.82(7) 6_454 6_454 ?
F6 Sb2 F5 90.18(7) . 6_454 ?
F4 Sb2 F5 90.00(6) . . ?
F3 Sb2 F5 90.00(6) . . ?
F6 Sb2 F5 90.18(7) 6_454 . ?
F6 Sb2 F5 89.82(7) . . ?
F5 Sb2 F5 179.99(12) 6_454 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 F1 1.7981(17) 6_554 ?
I1 F1 1.7981(17) . ?
I1 F2 1.8490(17) . ?
I1 F2 1.8490(17) 6_554 ?
Sb2 F4 1.845(3) . ?
Sb2 F3 1.853(4) . ?
Sb2 F6 1.8846(17) 6_454 ?
Sb2 F6 1.8846(17) . ?
Sb2 F5 1.8854(17) 6_454 ?
Sb2 F5 1.8854(17) . ?
