# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_456
_database_code_depnum_ccdc_archive 'CCDC 2519961'
loop_
_audit_author_name
_audit_author_address
'bingliang cheng'
;Qianwan Institute of Ningbo Institute of Materials Technology and Engineering
China
;
_audit_update_record             
;
2026-01-03 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2026-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.06(Ag16 Cl16 Cs16 I16)'
_chemical_formula_sum            'Ag Cl Cs I'
_chemical_formula_weight         403.13
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cs -0.25336 2.18958 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520007133
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z+1/2
4 -x,-y,z+1/2
5 -x,-y,-z
6 -x,y,z
7 x,-y,z-1/2
8 x,y,-z-1/2
9 x+1/2,y+1/2,z
10 x+1/2,-y+1/2,-z
11 -x+1/2,y+1/2,-z+1/2
12 -x+1/2,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z
14 -x+1/2,y+1/2,z
15 x+1/2,-y+1/2,z-1/2
16 x+1/2,y+1/2,-z-1/2

_symmetry_Int_Tables_number      63
_cell_length_a                   4.8341(4)
_cell_length_b                   15.6709(13)
_cell_length_c                   7.6430(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     578.99(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    15.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.4977.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.6243
_exptl_crystal_description       block
_exptl_crystal_F_000             682.7035
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3694
_diffrn_reflns_theta_full        27.5160
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                392
_reflns_number_total             401
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.1469
_refine_diff_density_min         -0.9910
_refine_diff_density_rms         0.1965
_refine_ls_d_res_high            0.7692
_refine_ls_d_res_low             7.8354
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0297
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_reflns         401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.0297
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+3.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0517
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 1.0 0.39647(3) 0.75 0.03851(19) Uani 1.000000 4 S T P
I1 I 0.0 0.29755(4) 0.25 0.0447(2) Uani 1.000000 4 S T P
Ag1 Ag 0.5 0.38317(5) 0.25 0.0468(2) Uani 1.000000 4 S T P
Cl1 Cl 0.5 0.5 0.5 0.0372(4) Uani 1.000000 4 S T P


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 Cl1 3.4821(3) 2_566 ?
Cs1 Cl1 3.4821(3) 2_666 ?
Cs1 Cl1 3.4821(3) 4_665 ?
Cs1 Cl1 3.4821(3) 4_765 ?
I1 Ag1 2.7644(5) . ?
I1 Ag1 2.7644(5) 1_455 ?
Ag1 Cl1 2.6463(5) 3_655 ?
Ag1 Cl1 2.6463(5) . ?

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
Cl1 Cs1 Cl1 87.916(8) 2_666 2_566 ?
Cl1 Cs1 Cl1 124.461(15) 4_665 2_666 ?
Cl1 Cs1 Cl1 66.560(5) 4_665 2_566 ?
Cl1 Cs1 Cl1 66.560(5) 4_765 2_666 ?
Cl1 Cs1 Cl1 124.461(15) 4_765 2_566 ?
Cl1 Cs1 Cl1 87.916(8) 4_765 4_665 ?
Ag1 I1 Ag1 121.93(3) 1_455 . ?
I1 Ag1 I1 121.93(3) 1_655 . ?
Cl1 Ag1 I1 109.619(8) 3_655 . ?
Cl1 Ag1 I1 109.619(8) 3_655 1_655 ?
Cl1 Ag1 I1 109.619(8) . . ?
Cl1 Ag1 I1 109.619(8) . 1_655 ?
Cl1 Ag1 Cl1 92.45(2) . 3_655 ?
Cs1 Cl1 Cs1 180.0 4_764 3_656 ?
Cs1 Cl1 Cs1 87.916(8) 4_664 4_764 ?
Cs1 Cl1 Cs1 180.0 4_664 3_756 ?
Cs1 Cl1 Cs1 87.916(8) 3_656 3_756 ?
Cs1 Cl1 Cs1 92.084(8) 4_764 3_756 ?
Cs1 Cl1 Cs1 92.084(8) 4_664 3_656 ?
Ag1 Cl1 Cs1 94.236(10) 3_655 3_756 ?
Ag1 Cl1 Cs1 85.764(10) 3_655 4_764 ?
Ag1 Cl1 Cs1 85.764(10) 4_665 3_756 ?
Ag1 Cl1 Cs1 85.764(10) 4_665 3_656 ?
Ag1 Cl1 Cs1 85.764(10) 3_655 4_664 ?
Ag1 Cl1 Cs1 94.236(10) 4_665 4_664 ?
Ag1 Cl1 Cs1 94.236(10) 3_655 3_656 ?
Ag1 Cl1 Cs1 94.236(10) 4_665 4_764 ?
Ag1 Cl1 Ag1 180.0 4_665 3_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_666
_database_code_depnum_ccdc_archive 'CCDC 2519962'
loop_
_audit_author_name
_audit_author_address
'bingliang cheng'
;Qianwan Institute of Ningbo Institute of Materials Technology and Engineering
China
;
_audit_update_record             
;
2026-01-03 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2026-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.13(Ag8 Br16 Cs16 I8)'
_chemical_formula_sum            'Ag Br2 Cs2 I'
_chemical_formula_weight         660.39
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cs -0.25336 2.18958 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520007133
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   10.0800(16)
_cell_length_b                   4.8981(8)
_cell_length_c                   19.635(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     969.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.90
_exptl_absorpt_coefficient_mu    20.815
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4854
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.6510.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.5245
_exptl_crystal_description       block
_exptl_crystal_F_000             1111.5084
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8177
_diffrn_reflns_theta_full        27.5964
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                1208
_reflns_number_total             1257
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.8877
_refine_diff_density_min         -0.9079
_refine_diff_density_rms         0.1264
_refine_ls_d_res_high            0.7671
_refine_ls_d_res_low             9.8173
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.0708
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+4.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0394
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs2 Cs 0.91558(4) 0.75 0.709824(18) 0.03634(10) Uani 1.000000 2 S T P
Cs1 Cs 0.76893(4) 0.75 0.453185(17) 0.03940(10) Uani 1.000000 2 S T P
I1 I 0.50869(4) -0.25 0.599454(19) 0.03738(10) Uani 1.000000 2 S T P
Ag1 Ag 0.63248(5) 0.25 0.63455(2) 0.04305(12) Uani 1.000000 2 S T P
Br1 Br 0.87475(6) 0.25 0.57306(3) 0.03749(14) Uani 1.000000 2 S T P
Br2 Br 0.68040(6) 0.25 0.77078(3) 0.03712(13) Uani 1.000000 2 S T P


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 Ag1 2.8337(5) 1_545 ?
I1 Ag1 2.8337(5) . ?
Ag1 Br1 2.7242(8) . ?
Ag1 Br2 2.7180(8) . ?

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
Ag1 I1 Ag1 119.60(2) . 1_545 ?
I1 Ag1 I1 119.60(2) . 1_565 ?
Br1 Ag1 I1 106.676(14) . 1_565 ?
Br1 Ag1 I1 106.676(14) . . ?
Br2 Ag1 I1 108.517(14) . 1_565 ?
Br2 Ag1 I1 108.517(14) . . ?
Br2 Ag1 Br1 106.07(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
