#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/66/2016692.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_2016692
loop_
_publ_author_name
'Laval, Jean-Paul'
'Jennene Boukharrata, Nefla'
_publ_section_title
;
 Sodium iodine(V) oxyfluoride, NaIO₂F₂
;
_journal_coeditor_code           SQ3127
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i47
_journal_page_last               i49
_journal_paper_doi               10.1107/S0108270108007087
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na I O2 F2'
_chemical_formula_moiety         'Na + , F2 I O2 -'
_chemical_formula_sum            'F2 I Na O2'
_chemical_formula_weight         219.89
_chemical_name_systematic
;
Sodium iodine(V) oxyfluoride
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9287(10)
_cell_length_b                   7.2735(13)
_cell_length_c                   7.3503(13)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      4.92
_cell_volume                     370.42(11)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3335
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    8.654
_exptl_absorpt_correction_T_max  0.8460
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular tablet'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.571
_refine_ls_extinction_coef       0.0188(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.0105
_refine_ls_R_factor_gt           0.0098
_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)+(0.0157P)²+2.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0230
_refine_ls_wR_factor_ref         0.0233
_reflns_number_gt                303
_reflns_number_total             312
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3127.cif
_cod_data_source_block           I
_cod_database_code               2016692
_cod_database_fobs_code          2016692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-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 I1 0.5000 0.03831(3) 0.2500 0.01246(9) Uani d S 1
Na Na1 0.0000 0.0000 0.0000 0.0199(3) Uani d S 1
O O1 0.5000 0.1881(2) 0.0612(2) 0.0216(4) Uani d S 1
F F1 0.2108(2) 0.0372(2) 0.2500 0.0296(4) Uani d S 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
I1 0.01676(12) 0.01230(13) 0.00831(11) 0.000 0.000 0.000
Na1 0.0251(7) 0.0171(6) 0.0173(7) 0.000 0.000 0.0018(5)
O1 0.0361(10) 0.0156(7) 0.0130(8) 0.000 0.000 0.0040(7)
F1 0.0184(8) 0.0444(11) 0.0261(8) 0.0052(7) 0.000 0.000
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 I1 O1 10_556 . 103.72(12)
O1 I1 F1 10_556 . 90.14(3)
O1 I1 F1 . . 90.14(3)
O1 I1 F1 10_556 11_655 90.14(3)
O1 I1 F1 . 11_655 90.14(3)
F1 I1 F1 . 11_655 179.55(10)
O1 I1 O1 10_556 3 177.62(6)
O1 I1 O1 . 3 73.90(8)
F1 I1 O1 . 3 89.87(3)
F1 I1 O1 11_655 3 89.87(3)
O1 I1 O1 10_556 2_655 73.90(8)
O1 I1 O1 . 2_655 177.62(6)
F1 I1 O1 . 2_655 89.87(3)
F1 I1 O1 11_655 2_655 89.87(3)
O1 I1 O1 3 2_655 108.48(7)
O1 Na1 O1 5_445 13 180.000(17)
O1 Na1 F1 5_445 9 92.23(6)
O1 Na1 F1 13 9 87.77(6)
O1 Na1 F1 5_445 . 87.77(6)
O1 Na1 F1 13 . 92.23(6)
F1 Na1 F1 9 . 180.00(9)
O1 Na1 F1 5_445 11 87.77(6)
O1 Na1 F1 13 11 92.23(6)
F1 Na1 F1 9 11 103.65(7)
F1 Na1 F1 . 11 76.35(7)
O1 Na1 F1 5_445 3 92.23(6)
O1 Na1 F1 13 3 87.77(6)
F1 Na1 F1 9 3 76.35(7)
F1 Na1 F1 . 3 103.65(7)
F1 Na1 F1 11 3 180.0
O1 Na1 Na1 5_445 2_554 101.21(4)
O1 Na1 Na1 13 2_554 78.79(4)
F1 Na1 Na1 9 2_554 38.95(3)
F1 Na1 Na1 . 2_554 141.05(3)
F1 Na1 Na1 11 2_554 141.05(3)
F1 Na1 Na1 3 2_554 38.95(3)
O1 Na1 Na1 5_445 2 78.79(4)
O1 Na1 Na1 13 2 101.21(4)
F1 Na1 Na1 9 2 141.05(3)
F1 Na1 Na1 . 2 38.95(3)
F1 Na1 Na1 11 2 38.95(3)
F1 Na1 Na1 3 2 141.05(3)
Na1 Na1 Na1 2_554 2 180.0
I1 O1 Na1 . 5 139.35(10)
I1 F1 Na1 . . 128.21(4)
I1 F1 Na1 . 2 128.21(4)
Na1 F1 Na1 . 2 102.11(6)
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
I1 O1 10_556 1.7647(17) n
I1 O1 . 1.7647(17) y
I1 F1 . 2.0040(17) y
I1 F1 11_655 2.0040(17) n
I1 O1 3 2.8185(19) y
I1 O1 2_655 2.8185(19) n
Na1 O1 5_445 2.3124(18) y
Na1 O1 13 2.3124(18) n
Na1 F1 9 2.3627(11) n
Na1 F1 . 2.3627(11) y
Na1 F1 11 2.3627(11) n
Na1 F1 3 2.3627(11) n
Na1 Na1 2_554 3.6752(6) n
Na1 Na1 2 3.6752(6) n
O1 Na1 5 2.3124(18) n
F1 Na1 2 2.3627(11) n
