# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2370067'
loop_
_audit_author_name
_audit_author_address
'Larisa Shvanskaya'
;Lomonosov MSU
Russia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'dicesium cerium hexaiodate'
_chemical_name_common            'cesium cerium iodate'
_chemical_melting_point          ?
_chemical_formula_moiety         'Ce2 I12 O36, 4(Cs)'
_chemical_formula_sum            'Ce Cs2 I6 O18'
_chemical_formula_weight         1455.34

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.0652(3)
_cell_length_b                   8.1890(2)
_cell_length_c                   17.7221(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.601(2)
_cell_angle_gamma                90
_cell_volume                     1983.99(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15241
_cell_measurement_theta_min      0.66378
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.872
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    15.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω shutterless scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17928
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.261
_diffrn_reflns_theta_max         33.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3526
_reflns_number_gt                3356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND(Brandenburg, 2014)'
_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)+(0.0145P)²+6.7874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0361
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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
Ce Ce 0.0000 0.03292(2) 0.2500 0.00919(4) Uani 1 2 d S T P . .
I1 I 0.12419(2) 0.01292(2) 0.10808(2) 0.01115(4) Uani 1 1 d . . . . .
I2 I 0.35742(2) 0.27766(2) 0.09415(2) 0.01226(4) Uani 1 1 d . . . . .
I3 I 0.13544(2) 0.27515(2) 0.43042(2) 0.01296(4) Uani 1 1 d . . . . .
Cs Cs 0.14875(2) 0.52241(2) 0.19482(2) 0.03003(5) Uani 1 1 d . . . . .
O1 O 0.13440(13) 0.1360(2) 0.19547(11) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.07291(14) 0.2308(2) 0.32953(11) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.36930(14) 0.3643(2) 0.19164(11) 0.0179(4) Uani 1 1 d . . . . .
O4 O 0.41488(16) 0.0851(2) 0.12152(15) 0.0290(5) Uani 1 1 d . . . . .
O5 O 0.02730(13) -0.1064(2) 0.13932(11) 0.0155(3) Uani 1 1 d . . . . .
O6 O 0.04082(18) 0.2095(3) 0.47675(15) 0.0354(6) Uani 1 1 d . . . . .
O7 O 0.22816(14) 0.2252(2) 0.07649(12) 0.0207(4) Uani 1 1 d . . . . .
O8 O 0.22225(14) -0.1276(2) 0.13954(13) 0.0212(4) Uani 1 1 d . . . . .
O9 O 0.21329(17) 0.0971(2) 0.45111(13) 0.0272(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
Ce O2 2.2325(19) . ?
Ce O2 2.2325(18) 2 ?
Ce O3 2.3369(18) 3_445 ?
Ce O3 2.3369(18) 4_545 ?
Ce O5 2.3769(18) 2 ?
Ce O5 2.3770(18) . ?
Ce O1 2.4657(18) . ?
Ce O1 2.4657(18) 2 ?
Ce I1 3.38667(15) 2 ?
Ce I1 3.38668(15) . ?
Ce Cs 4.7291(3) . ?
Ce Cs 4.7291(3) 2 ?
I1 O8 1.7818(19) . ?
I1 O1 1.8250(18) . ?
I1 O5 1.8635(17) . ?
I1 O7 2.4208(18) . ?
I1 Cs 4.1424(3) 4_545 ?
I1 Cs 4.2856(3) 1_545 ?
I1 Cs 4.4317(3) . ?
I2 O4 1.786(2) . ?
I2 O7 1.8221(18) . ?
I2 O3 1.8386(18) . ?
I2 Cs 4.2750(3) . ?
I2 Cs 4.3031(3) 4_545 ?
I3 O6 1.802(2) . ?
I3 O9 1.808(2) . ?
I3 O2 1.8337(19) . ?
Cs O1 3.1707(18) . ?
Cs O8 3.274(2) 1_565 ?
Cs O4 3.280(2) 3_455 ?
Cs O8 3.303(2) 4 ?
Cs O1 3.3406(19) 4 ?
Cs O3 3.3741(19) . ?
Cs O3 3.492(2) 4 ?
Cs O5 3.5124(19) 1_565 ?
Cs O7 3.559(2) . ?
Cs O4 3.610(3) 4 ?
Cs O9 3.631(2) 4 ?
Cs O2 3.707(2) . ?
O1 Cs 3.3405(19) 4_545 ?
O3 Ce 2.3369(18) 3 ?
O3 Cs 3.492(2) 4_545 ?
O4 Cs 3.281(2) 3_545 ?
O4 Cs 3.610(3) 4_545 ?
O5 Cs 3.5124(19) 1_545 ?
O8 Cs 3.274(2) 1_545 ?
O8 Cs 3.303(2) 4_545 ?
O9 Cs 3.631(2) 4_545 ?

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
O2 Ce O2 86.93(10) . 2 ?
O2 Ce O3 154.82(7) . 3_445 ?
O2 Ce O3 87.28(7) 2 3_445 ?
O2 Ce O3 87.28(7) . 4_545 ?
O2 Ce O3 154.82(7) 2 4_545 ?
O3 Ce O3 107.57(10) 3_445 4_545 ?
O2 Ce O5 88.09(7) . 2 ?
O2 Ce O5 136.88(7) 2 2 ?
O3 Ce O5 79.56(7) 3_445 2 ?
O3 Ce O5 67.30(6) 4_545 2 ?
O2 Ce O5 136.88(7) . . ?
O2 Ce O5 88.09(7) 2 . ?
O3 Ce O5 67.30(6) 3_445 . ?
O3 Ce O5 79.56(6) 4_545 . ?
O5 Ce O5 122.65(9) 2 . ?
O2 Ce O1 73.63(7) . . ?
O2 Ce O1 77.57(7) 2 . ?
O3 Ce O1 128.66(6) 3_445 . ?
O3 Ce O1 77.29(6) 4_545 . ?
O5 Ce O1 140.83(6) 2 . ?
O5 Ce O1 63.47(6) . . ?
O2 Ce O1 77.56(7) . 2 ?
O2 Ce O1 73.63(7) 2 2 ?
O3 Ce O1 77.29(6) 3_445 2 ?
O3 Ce O1 128.66(6) 4_545 2 ?
O5 Ce O1 63.47(6) 2 2 ?
O5 Ce O1 140.83(6) . 2 ?
O1 Ce O1 139.95(9) . 2 ?
O2 Ce I1 78.86(5) . 2 ?
O2 Ce I1 105.27(5) 2 2 ?
O3 Ce I1 79.09(4) 3_445 2 ?
O3 Ce I1 97.59(4) 4_545 2 ?
O5 Ce I1 32.05(4) 2 2 ?
O5 Ce I1 143.25(4) . 2 ?
O1 Ce I1 152.19(4) . 2 ?
O1 Ce I1 31.64(4) 2 2 ?
O2 Ce I1 105.27(5) . . ?
O2 Ce I1 78.86(5) 2 . ?
O3 Ce I1 97.59(4) 3_445 . ?
O3 Ce I1 79.09(4) 4_545 . ?
O5 Ce I1 143.25(4) 2 . ?
O5 Ce I1 32.04(4) . . ?
O1 Ce I1 31.64(4) . . ?
O1 Ce I1 152.19(4) 2 . ?
I1 Ce I1 174.458(8) 2 . ?
O2 Ce Cs 49.87(5) . . ?
O2 Ce Cs 54.14(5) 2 . ?
O3 Ce Cs 138.55(5) 3_445 . ?
O3 Ce Cs 104.60(5) 4_545 . ?
O5 Ce Cs 137.95(5) 2 . ?
O5 Ce Cs 94.06(4) . . ?
O1 Ce Cs 37.95(4) . . ?
O1 Ce Cs 102.01(4) 2 . ?
I1 Ce Cs 121.674(5) 2 . ?
I1 Ce Cs 63.696(4) . . ?
O2 Ce Cs 54.14(5) . 2 ?
O2 Ce Cs 49.87(5) 2 2 ?
O3 Ce Cs 104.60(5) 3_445 2 ?
O3 Ce Cs 138.55(5) 4_545 2 ?
O5 Ce Cs 94.07(4) 2 2 ?
O5 Ce Cs 137.95(5) . 2 ?
O1 Ce Cs 102.01(4) . 2 ?
O1 Ce Cs 37.95(4) 2 2 ?
I1 Ce Cs 63.695(4) 2 2 ?
I1 Ce Cs 121.674(5) . 2 ?
Cs Ce Cs 64.092(6) . 2 ?
O8 I1 O1 100.98(9) . . ?
O8 I1 O5 97.76(8) . . ?
O1 I1 O5 87.40(8) . . ?
O8 I1 O7 94.06(8) . . ?
O1 I1 O7 82.43(7) . . ?
O5 I1 O7 165.68(7) . . ?
O8 I1 Ce 107.18(7) . . ?
O1 I1 Ce 45.13(6) . . ?
O5 I1 Ce 42.59(5) . . ?
O7 I1 Ce 125.60(5) . . ?
O8 I1 Cs 50.34(7) . 4_545 ?
O1 I1 Cs 51.89(6) . 4_545 ?
O5 I1 Cs 103.41(6) . 4_545 ?
O7 I1 Cs 78.09(5) . 4_545 ?
Ce I1 Cs 78.630(5) . 4_545 ?
O8 I1 Cs 44.88(6) . 1_545 ?
O1 I1 Cs 103.28(6) . 1_545 ?
O5 I1 Cs 53.49(6) . 1_545 ?
O7 I1 Cs 138.94(5) . 1_545 ?
Ce I1 Cs 77.944(5) . 1_545 ?
Cs I1 Cs 74.574(4) 4_545 1_545 ?
O8 I1 Cs 120.52(7) . . ?
O1 I1 Cs 37.01(6) . . ?
O5 I1 Cs 113.16(5) . . ?
O7 I1 Cs 53.27(5) . . ?
Ce I1 Cs 73.062(5) . . ?
Cs I1 Cs 73.028(4) 4_545 . ?
Cs I1 Cs 139.894(7) 1_545 . ?
O4 I2 O7 102.02(10) . . ?
O4 I2 O3 98.64(10) . . ?
O7 I2 O3 96.83(9) . . ?
O4 I2 Cs 127.72(8) . . ?
O7 I2 Cs 55.03(7) . . ?
O3 I2 Cs 49.20(6) . . ?
O4 I2 Cs 55.63(8) . 4_545 ?
O7 I2 Cs 79.14(6) . 4_545 ?
O3 I2 Cs 52.17(6) . 4_545 ?
Cs I2 Cs 73.075(4) . 4_545 ?
O6 I3 O9 98.29(12) . . ?
O6 I3 O2 98.56(11) . . ?
O9 I3 O2 99.60(9) . . ?
O1 Cs O8 154.10(5) . 1_565 ?
O1 Cs O4 95.67(5) . 3_455 ?
O8 Cs O4 95.87(5) 1_565 3_455 ?
O1 Cs O8 69.38(5) . 4 ?
O8 Cs O8 116.44(4) 1_565 4 ?
O4 Cs O8 134.44(5) 3_455 4 ?
O1 Cs O1 109.03(4) . 4 ?
O8 Cs O1 67.73(5) 1_565 4 ?
O4 Cs O1 151.66(5) 3_455 4 ?
O8 Cs O1 49.52(4) 4 4 ?
O1 Cs O3 71.14(5) . . ?
O8 Cs O3 88.55(5) 1_565 . ?
O4 Cs O3 153.34(5) 3_455 . ?
O8 Cs O3 63.72(5) 4 . ?
O1 Cs O3 53.09(4) 4 . ?
O1 Cs O3 141.69(4) . 4 ?
O8 Cs O3 62.70(5) 1_565 4 ?
O4 Cs O3 84.30(5) 3_455 4 ?
O8 Cs O3 83.41(5) 4 4 ?
O1 Cs O3 67.75(4) 4 4 ?
O3 Cs O3 120.60(3) . 4 ?
O1 Cs O5 146.88(5) . 1_565 ?
O8 Cs O5 47.58(4) 1_565 1_565 ?
O4 Cs O5 51.49(4) 3_455 1_565 ?
O8 Cs O5 134.42(5) 4 1_565 ?
O1 Cs O5 103.84(4) 4 1_565 ?
O3 Cs O5 135.72(4) . 1_565 ?
O3 Cs O5 51.02(4) 4 1_565 ?
O1 Cs O7 49.38(4) . . ?
O8 Cs O7 104.92(5) 1_565 . ?
O4 Cs O7 107.34(5) 3_455 . ?
O8 Cs O7 94.96(5) 4 . ?
O1 Cs O7 99.40(4) 4 . ?
O3 Cs O7 46.43(4) . . ?
O3 Cs O7 164.40(4) 4 . ?
O5 Cs O7 128.77(5) 1_565 . ?
O1 Cs O4 96.27(5) . 4 ?
O8 Cs O4 107.94(5) 1_565 4 ?
O4 Cs O4 84.07(6) 3_455 4 ?
O8 Cs O4 56.80(5) 4 4 ?
O1 Cs O4 79.72(5) 4 4 ?
O3 Cs O4 119.57(5) . 4 ?
O3 Cs O4 45.51(4) 4 4 ?
O5 Cs O4 85.53(4) 1_565 4 ?
O7 Cs O4 143.82(5) . 4 ?
O1 Cs O9 102.47(4) . 4 ?
O8 Cs O9 51.70(5) 1_565 4 ?
O4 Cs O9 110.22(6) 3_455 4 ?
O8 Cs O9 114.94(5) 4 4 ?
O1 Cs O9 78.46(4) 4 4 ?
O3 Cs O9 53.52(5) . 4 ?
O3 Cs O9 113.50(4) 4 4 ?
O5 Cs O9 87.76(4) 1_565 4 ?
O7 Cs O9 53.23(4) . 4 ?
O4 Cs O9 154.89(5) 4 4 ?
O1 Cs O2 47.66(4) . . ?
O8 Cs O2 156.30(5) 1_565 . ?
O4 Cs O2 86.69(5) 3_455 . ?
O8 Cs O2 50.89(4) 4 . ?
O1 Cs O2 99.57(4) 4 . ?
O3 Cs O2 99.70(5) . . ?
O3 Cs O2 94.27(4) 4 . ?
O5 Cs O2 122.91(4) 1_565 . ?
O7 Cs O2 96.70(4) . . ?
O4 Cs O2 48.77(4) 4 . ?
O9 Cs O2 148.23(5) 4 . ?
I1 O1 Ce 103.23(8) . . ?
I1 O1 Cs 122.72(8) . . ?
Ce O1 Cs 113.49(6) . . ?
I1 O1 Cs 102.65(7) . 4_545 ?
Ce O1 Cs 110.83(6) . 4_545 ?
Cs O1 Cs 103.29(5) . 4_545 ?
I3 O2 Ce 143.43(11) . . ?
I3 O2 Cs 110.83(7) . . ?
Ce O2 Cs 102.71(6) . . ?
I2 O3 Ce 122.15(9) . 3 ?
I2 O3 Cs 106.44(8) . . ?
Ce O3 Cs 113.36(7) 3 . ?
I2 O3 Cs 103.25(7) . 4_545 ?
Ce O3 Cs 112.02(7) 3 4_545 ?
Cs O3 Cs 96.10(4) . 4_545 ?
I2 O4 Cs 126.39(9) . 3_545 ?
I2 O4 Cs 100.26(9) . 4_545 ?
Cs O4 Cs 93.38(6) 3_545 4_545 ?
I1 O5 Ce 105.36(8) . . ?
I1 O5 Cs 101.26(7) . 1_545 ?
Ce O5 Cs 110.27(6) . 1_545 ?
I2 O7 I1 139.65(11) . . ?
I2 O7 Cs 100.16(8) . . ?
I1 O7 Cs 93.70(6) . . ?
I1 O8 Cs 112.53(8) . 1_545 ?
I1 O8 Cs 105.13(8) . 4_545 ?
Cs O8 Cs 101.87(6) 1_545 4_545 ?
I3 O9 Cs 113.01(9) . 4_545 ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.205



