# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1962423'
loop_
_audit_author_name
_audit_author_address
'Guang Peng'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Y(IO3)2F
_chemical_name_common            Y(IO3)2F
_chemical_melting_point          ?
_chemical_formula_moiety         'F I2 O6 Y'
_chemical_formula_sum            'F I2 O6 Y'
_chemical_formula_weight         457.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   6.8455(9)
_cell_length_b                   6.8455(9)
_cell_length_c                   21.807(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     885.0(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      3.5615
_cell_measurement_theta_max      27.4623

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.153
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_exptl_absorpt_coefficient_mu    20.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            7526
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             1319
_reflns_number_gt                1284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.952

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+26.2202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00050(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1319
_refine_ls_number_parameters     93
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y -0.3297(6) -0.3255(4) 0.1237(2) 0.0118(5) Uani 1 1 d . . . . .
I1 I 0.3404(3) -0.0299(3) 0.14676(5) 0.0119(5) Uani 1 1 d . . . . .
I2 I -0.0320(4) 0.3086(3) 0.10201(8) 0.0149(5) Uani 1 1 d . . . . .
O1 O 0.022(4) 0.421(3) 0.0247(10) 0.020(5) Uani 1 1 d . U . . .
O2 O -0.196(4) 0.416(4) 0.1338(10) 0.018(5) Uani 1 1 d . U . . .
O3 O -0.261(4) 0.029(3) 0.0781(12) 0.035(6) Uani 1 1 d . . . . .
O4 O -0.688(3) -0.299(3) 0.1272(9) 0.010(4) Uani 1 1 d . U . . .
O5 O 0.369(3) -0.029(3) 0.2275(10) 0.017(4) Uani 1 1 d . U . . .
O6 O 0.055(4) -0.098(4) 0.1429(13) 0.031(6) Uani 1 1 d . U . . .
F1 F -0.294(3) -0.095(3) 0.1998(10) 0.033(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 F1 2.14(2) 6_554 ?
Y1 F1 2.22(2) . ?
Y1 O1 2.33(2) 5_445 ?
Y1 O6 2.33(3) . ?
Y1 O2 2.37(2) 1_545 ?
Y1 O5 2.41(2) 6_444 ?
Y1 O3 2.44(2) . ?
Y1 O4 2.55(2) . ?
I1 O6 1.77(2) . ?
I1 O5 1.77(2) . ?
I1 O4 1.804(18) 1_655 ?
I2 O2 1.77(2) . ?
I2 O1 1.81(2) . ?
I2 O3 1.84(2) . ?

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 Y1 F1 136.8(7) 6_554 . ?
F1 Y1 O1 140.3(7) 6_554 5_445 ?
F1 Y1 O1 82.9(7) . 5_445 ?
F1 Y1 O6 79.6(9) 6_554 . ?
F1 Y1 O6 72.7(8) . . ?
O1 Y1 O6 123.5(9) 5_445 . ?
F1 Y1 O2 82.1(7) 6_554 1_545 ?
F1 Y1 O2 120.8(8) . 1_545 ?
O1 Y1 O2 74.8(8) 5_445 1_545 ?
O6 Y1 O2 75.7(9) . 1_545 ?
F1 Y1 O5 70.5(7) 6_554 6_444 ?
F1 Y1 O5 143.6(7) . 6_444 ?
O1 Y1 O5 74.0(7) 5_445 6_444 ?
O6 Y1 O5 143.6(8) . 6_444 ?
O2 Y1 O5 79.9(7) 1_545 6_444 ?
F1 Y1 O3 70.1(8) 6_554 . ?
F1 Y1 O3 72.6(8) . . ?
O1 Y1 O3 139.6(8) 5_445 . ?
O6 Y1 O3 79.5(9) . . ?
O2 Y1 O3 145.5(8) 1_545 . ?
O5 Y1 O3 108.2(8) 6_444 . ?
F1 Y1 O4 113.1(7) 6_554 . ?
F1 Y1 O4 72.3(6) . . ?
O1 Y1 O4 72.3(7) 5_445 . ?
O6 Y1 O4 138.8(7) . . ?
O2 Y1 O4 142.5(8) 1_545 . ?
O5 Y1 O4 74.1(6) 6_444 . ?
O3 Y1 O4 69.9(7) . . ?
O6 I1 O5 98.9(11) . . ?
O6 I1 O4 100.3(10) . 1_655 ?
O5 I1 O4 101.1(9) . 1_655 ?
O2 I2 O1 102.9(10) . . ?
O2 I2 O3 99.0(11) . . ?
O1 I2 O3 93.7(11) . . ?
I2 O1 Y1 145.8(12) . 6_564 ?
I2 O2 Y1 146.9(12) . 1_565 ?
I2 O3 Y1 123.9(12) . . ?
I1 O4 Y1 117.6(9) 1_455 . ?
I1 O5 Y1 130.9(11) . 5_655 ?
I1 O6 Y1 156.2(13) . . ?
Y1 F1 Y1 158.0(10) 5 . ?

_refine_diff_density_max         2.762
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.366



_exptl_crystal_recrystallization_method 'hydrothermal method'
