# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2168878'
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs2 F6 I O3 V'
_chemical_formula_weight         605.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
I I -0.4742 1.8119 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.188(2)
_cell_length_b                   10.3491(15)
_cell_length_c                   7.7793(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     981.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1151
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      19.09

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.100
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.535
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8123
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         24.402
_diffrn_reflns_theta_full        24.402
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             843
_reflns_number_gt                706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.9924P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         843
_refine_ls_number_parameters     68
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.080
_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
Cs1 Cs 0.19466(11) 0.34119(13) 0.35782(18) 0.0353(4) Uani 1 1 d . U . . .
V1 V 0.500000 0.1696(5) 0.3320(8) 0.0274(14) Uani 1 2 d S TU P . .
I1 I 0.500000 0.46947(17) 0.6346(3) 0.0248(5) Uani 1 2 d S TU P . .
O1 O 0.500000 0.3765(18) 0.441(2) 0.036(6) Uani 1 2 d S TU P . .
O2 O 0.500000 0.351(2) 0.802(2) 0.043(7) Uani 1 2 d S TU P . .
O3 O 0.500000 0.031(2) 0.245(3) 0.046(6) Uani 1 2 d S TU P . .
F1 F 0.3994(10) 0.2456(10) 0.1934(13) 0.032(3) Uani 1 1 d . U . . .
F2 F 0.6073(10) 0.1427(14) 0.4869(16) 0.043(4) Uani 1 1 d . U . . .
F3 F 0.6645(9) 0.4664(11) 0.638(2) 0.049(3) Uani 1 1 d . U . . .


_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
Cs1 F1 2.973(11) . ?
Cs1 F1 2.989(11) 6 ?
Cs1 F3 3.060(15) 4_655 ?
Cs1 F2 3.080(12) 7_454 ?
Cs1 O2 3.129(14) 6_554 ?
Cs1 F3 3.138(14) 2_664 ?
Cs1 O3 3.204(14) 5_455 ?
Cs1 F2 3.324(14) 4_655 ?
Cs1 F2 3.447(14) 5_455 ?
Cs1 F3 3.634(12) 7_454 ?
Cs1 O1 3.795(4) . ?
Cs1 V1 4.128(3) . ?
V1 O3 1.58(2) . ?
V1 F2 1.800(12) . ?
V1 F2 1.800(12) 4_655 ?
V1 F1 1.813(12) . ?
V1 F1 1.813(12) 4_655 ?
V1 O1 2.303(19) . ?
I1 O2 1.784(19) . ?
I1 O1 1.787(18) . ?
I1 F3 2.006(11) 4_655 ?
I1 F3 2.006(11) . ?

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 Cs1 F1 126.7(2) . 6 ?
F1 Cs1 F3 88.6(3) . 4_655 ?
F1 Cs1 F3 73.8(3) 6 4_655 ?
F1 Cs1 F2 84.5(3) . 7_454 ?
F1 Cs1 F2 134.6(3) 6 7_454 ?
F3 Cs1 F2 146.9(4) 4_655 7_454 ?
F1 Cs1 O2 111.4(4) . 6_554 ?
F1 Cs1 O2 68.9(4) 6 6_554 ?
F3 Cs1 O2 142.6(4) 4_655 6_554 ?
F2 Cs1 O2 69.0(4) 7_454 6_554 ?
F1 Cs1 F3 61.1(3) . 2_664 ?
F1 Cs1 F3 151.3(3) 6 2_664 ?
F3 Cs1 F3 79.21(19) 4_655 2_664 ?
F2 Cs1 F3 69.1(4) 7_454 2_664 ?
O2 Cs1 F3 138.0(4) 6_554 2_664 ?
F1 Cs1 O3 135.1(4) . 5_455 ?
F1 Cs1 O3 98.0(4) 6 5_455 ?
F3 Cs1 O3 110.4(4) 4_655 5_455 ?
F2 Cs1 O3 57.0(4) 7_454 5_455 ?
O2 Cs1 O3 78.0(4) 6_554 5_455 ?
F3 Cs1 O3 82.3(4) 2_664 5_455 ?
F1 Cs1 F2 46.8(3) . 4_655 ?
F1 Cs1 F2 80.2(3) 6 4_655 ?
F3 Cs1 F2 68.9(3) 4_655 4_655 ?
F2 Cs1 F2 124.6(3) 7_454 4_655 ?
O2 Cs1 F2 101.5(4) 6_554 4_655 ?
F3 Cs1 F2 99.2(3) 2_664 4_655 ?
O3 Cs1 F2 178.1(4) 5_455 4_655 ?
F1 Cs1 F2 133.3(3) . 5_455 ?
F1 Cs1 F2 84.2(3) 6 5_455 ?
F3 Cs1 F2 65.3(3) 4_655 5_455 ?
F2 Cs1 F2 96.7(3) 7_454 5_455 ?
O2 Cs1 F2 112.5(4) 6_554 5_455 ?
F3 Cs1 F2 75.7(3) 2_664 5_455 ?
O3 Cs1 F2 45.1(4) 5_455 5_455 ?
F2 Cs1 F2 134.1(4) 4_655 5_455 ?
F1 Cs1 F3 65.8(3) . 7_454 ?
F1 Cs1 F3 96.3(3) 6 7_454 ?
F3 Cs1 F3 139.7(2) 4_655 7_454 ?
F2 Cs1 F3 64.6(4) 7_454 7_454 ?
O2 Cs1 F3 45.5(3) 6_554 7_454 ?
F3 Cs1 F3 110.7(4) 2_664 7_454 ?
O3 Cs1 F3 109.6(4) 5_455 7_454 ?
F2 Cs1 F3 71.0(3) 4_655 7_454 ?
F2 Cs1 F3 154.1(3) 5_455 7_454 ?
F1 Cs1 O1 44.2(3) . . ?
F1 Cs1 O1 104.8(4) 6 . ?
F3 Cs1 O1 44.6(4) 4_655 . ?
F2 Cs1 O1 119.6(4) 7_454 . ?
O2 Cs1 O1 145.9(5) 6_554 . ?
F3 Cs1 O1 59.7(3) 2_664 . ?
O3 Cs1 O1 135.5(4) 5_455 . ?
F2 Cs1 O1 45.3(4) 4_655 . ?
F2 Cs1 O1 99.6(3) 5_455 . ?
F3 Cs1 O1 105.3(3) 7_454 . ?
F1 Cs1 V1 23.0(2) . . ?
F1 Cs1 V1 105.0(2) 6 . ?
F3 Cs1 V1 73.2(2) 4_655 . ?
F2 Cs1 V1 106.8(3) 7_454 . ?
O2 Cs1 V1 113.7(3) 6_554 . ?
F3 Cs1 V1 75.7(2) 2_664 . ?
O3 Cs1 V1 156.7(3) 5_455 . ?
F2 Cs1 V1 25.1(2) 4_655 . ?
F2 Cs1 V1 133.0(2) 5_455 . ?
F3 Cs1 V1 72.02(18) 7_454 . ?
O1 Cs1 V1 33.5(3) . . ?
O3 V1 F2 98.4(7) . . ?
O3 V1 F2 98.4(7) . 4_655 ?
F2 V1 F2 93.2(9) . 4_655 ?
O3 V1 F1 98.0(7) . . ?
F2 V1 F1 163.1(7) . . ?
F2 V1 F1 88.5(5) 4_655 . ?
O3 V1 F1 98.0(7) . 4_655 ?
F2 V1 F1 88.5(5) . 4_655 ?
F2 V1 F1 163.1(7) 4_655 4_655 ?
F1 V1 F1 85.1(8) . 4_655 ?
O3 V1 O1 176.4(10) . . ?
F2 V1 O1 84.1(6) . . ?
F2 V1 O1 84.1(6) 4_655 . ?
F1 V1 O1 79.4(5) . . ?
F1 V1 O1 79.4(5) 4_655 . ?
O3 V1 Cs1 114.20(14) . . ?
F2 V1 Cs1 133.6(5) . . ?
F2 V1 Cs1 51.6(4) 4_655 . ?
F1 V1 Cs1 39.9(4) . . ?
F1 V1 Cs1 116.9(4) 4_655 . ?
O1 V1 Cs1 65.30(9) . . ?
O3 V1 Cs1 114.20(14) . 4_655 ?
F2 V1 Cs1 51.6(4) . 4_655 ?
F2 V1 Cs1 133.6(5) 4_655 4_655 ?
F1 V1 Cs1 116.9(4) . 4_655 ?
F1 V1 Cs1 39.9(4) 4_655 4_655 ?
O1 V1 Cs1 65.30(9) . 4_655 ?
Cs1 V1 Cs1 128.70(13) . 4_655 ?
O3 V1 Cs1 43.9(4) . 8_545 ?
F2 V1 Cs1 104.9(5) . 8_545 ?
F2 V1 Cs1 54.9(5) 4_655 8_545 ?
F1 V1 Cs1 89.8(4) . 8_545 ?
F1 V1 Cs1 140.4(4) 4_655 8_545 ?
O1 V1 Cs1 138.0(3) . 8_545 ?
Cs1 V1 Cs1 80.48(3) . 8_545 ?
Cs1 V1 Cs1 149.92(11) 4_655 8_545 ?
O3 V1 Cs1 43.9(4) . 5_545 ?
F2 V1 Cs1 54.9(5) . 5_545 ?
F2 V1 Cs1 104.9(5) 4_655 5_545 ?
F1 V1 Cs1 140.4(4) . 5_545 ?
F1 V1 Cs1 89.8(4) 4_655 5_545 ?
O1 V1 Cs1 138.0(3) . 5_545 ?
Cs1 V1 Cs1 149.92(11) . 5_545 ?
Cs1 V1 Cs1 80.48(3) 4_655 5_545 ?
Cs1 V1 Cs1 69.74(9) 8_545 5_545 ?
O3 V1 Cs1 67.6(6) . 6_554 ?
F2 V1 Cs1 162.1(5) . 6_554 ?
F2 V1 Cs1 99.6(4) 4_655 6_554 ?
F1 V1 Cs1 31.2(4) . 6_554 ?
F1 V1 Cs1 82.9(4) 4_655 6_554 ?
O1 V1 Cs1 109.5(4) . 6_554 ?
Cs1 V1 Cs1 64.18(5) . 6_554 ?
Cs1 V1 Cs1 122.63(14) 4_655 6_554 ?
Cs1 V1 Cs1 73.18(7) 8_545 6_554 ?
Cs1 V1 Cs1 109.20(13) 5_545 6_554 ?
O3 V1 Cs1 67.6(6) . 7_554 ?
F2 V1 Cs1 99.6(4) . 7_554 ?
F2 V1 Cs1 162.1(5) 4_655 7_554 ?
F1 V1 Cs1 82.9(4) . 7_554 ?
F1 V1 Cs1 31.2(4) 4_655 7_554 ?
O1 V1 Cs1 109.5(4) . 7_554 ?
Cs1 V1 Cs1 122.63(14) . 7_554 ?
Cs1 V1 Cs1 64.18(5) 4_655 7_554 ?
Cs1 V1 Cs1 109.20(13) 8_545 7_554 ?
Cs1 V1 Cs1 73.18(7) 5_545 7_554 ?
Cs1 V1 Cs1 65.46(10) 6_554 7_554 ?
O2 I1 O1 104.2(8) . . ?
O2 I1 F3 88.9(4) . 4_655 ?
O1 I1 F3 90.1(5) . 4_655 ?
O2 I1 F3 88.9(4) . . ?
O1 I1 F3 90.1(5) . . ?
F3 I1 F3 177.8(8) 4_655 . ?
O2 I1 Cs1 37.3(3) . 6 ?
O1 I1 Cs1 86.5(5) . 6 ?
F3 I1 Cs1 55.9(4) 4_655 6 ?
F3 I1 Cs1 121.9(4) . 6 ?
O2 I1 Cs1 37.3(3) . 7 ?
O1 I1 Cs1 86.5(5) . 7 ?
F3 I1 Cs1 121.9(4) 4_655 7 ?
F3 I1 Cs1 55.9(4) . 7 ?
Cs1 I1 Cs1 65.99(5) 6 7 ?
I1 O1 V1 144.2(10) . . ?
I1 O1 Cs1 101.3(3) . . ?
V1 O1 Cs1 81.2(3) . . ?
I1 O1 Cs1 101.3(3) . 4_655 ?
V1 O1 Cs1 81.2(3) . 4_655 ?
Cs1 O1 Cs1 157.4(5) . 4_655 ?
I1 O2 Cs1 122.5(5) . 6 ?
I1 O2 Cs1 122.5(5) . 7 ?
Cs1 O2 Cs1 98.6(6) 6 7 ?
V1 O3 Cs1 116.1(6) . 8_545 ?
V1 O3 Cs1 116.1(6) . 5_545 ?
Cs1 O3 Cs1 95.5(6) 8_545 5_545 ?
V1 F1 Cs1 117.1(5) . . ?
V1 F1 Cs1 130.5(5) . 6_554 ?
Cs1 F1 Cs1 98.9(3) . 6_554 ?
V1 F2 Cs1 150.4(7) . 7 ?
V1 F2 Cs1 103.3(5) . 4_655 ?
Cs1 F2 Cs1 89.9(3) 7 4_655 ?
V1 F2 Cs1 99.7(5) . 5_545 ?
Cs1 F2 Cs1 102.4(4) 7 5_545 ?
Cs1 F2 Cs1 104.3(3) 4_655 5_545 ?
I1 F3 Cs1 124.0(7) . 4_655 ?
I1 F3 Cs1 122.9(6) . 2_665 ?
Cs1 F3 Cs1 110.5(3) 4_655 2_665 ?
I1 F3 Cs1 96.9(4) . 7 ?
Cs1 F3 Cs1 84.7(3) 4_655 7 ?
Cs1 F3 Cs1 104.1(4) 2_665 7 ?

_refine_diff_density_max         1.286
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.244



