# 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. 
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data_kzncli111
_database_code_depnum_ccdc_archive 'CCDC 2528490'
loop_
_audit_author_name
_audit_author_address
'Juanjuan Lu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-12-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 I K3 Zn'
_chemical_formula_sum            'Cl4 I K3 Zn'
_chemical_formula_weight         451.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_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'
'-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                   7.0381(4)
_cell_length_b                   16.4906(13)
_cell_length_c                   9.6952(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1125.25(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.545
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    6.915
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7775.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    2.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12218
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                716
_reflns_number_total             745
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00126(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0121
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+0.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0281
_refine_ls_wR_factor_ref         0.0283
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.000000 0.50489(2) 0.250000 0.03816(8) Uani 1 4 d S T P . .
Zn1 Zn 0.500000 0.31780(2) 0.250000 0.02679(9) Uani 1 4 d S T P . .
K2 K 0.500000 0.44454(4) 0.750000 0.03712(15) Uani 1 4 d S T P . .
K1 K 0.000000 0.34427(3) 0.01601(5) 0.04790(13) Uani 1 2 d S T P . .
Cl2 Cl 0.24380(7) 0.23489(3) 0.250000 0.04578(14) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.39021(4) 0.44462(5) 0.05669(18) Uani 1 2 d S T P . .


_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
I1 K2 3.6165(2) 9_666 ?
I1 K2 3.6165(2) 9_566 ?
I1 K1 3.4874(5) . ?
I1 K1 3.5831(6) 2_565 ?
I1 K1 3.4874(5) 10_556 ?
I1 K1 3.5831(6) 9_565 ?
Zn1 K2 3.9192(8) 9_666 ?
Zn1 K1 3.7140(6) 6 ?
Zn1 K1 3.7140(6) 13 ?
Zn1 Cl2 2.2629(5) 3_655 ?
Zn1 Cl2 2.2629(5) . ?
Zn1 Cl1 2.2330(6) . ?
Zn1 Cl1 2.2330(5) 10_556 ?
K2 K1 4.6657(4) 10_556 ?
K2 K1 4.6657(5) 1_556 ?
K2 K1 4.6657(5) 1_656 ?
K2 Cl2 3.4204(8) 13_556 ?
K2 Cl2 3.4204(8) 15_556 ?
K2 Cl1 3.3145(8) 2_665 ?
K2 Cl1 3.0933(6) 10_557 ?
K2 Cl1 3.3145(8) 9_666 ?
K2 Cl1 3.0933(6) . ?
K1 K1 4.5372(11) 10_556 ?
K1 Cl2 3.3682(6) . ?
K1 Cl2 3.4069(6) 13 ?
K1 Cl2 3.4069(6) 15_455 ?
K1 Cl2 3.3682(6) 3 ?
K1 Cl1 3.6199(3) 10_456 ?
K1 Cl1 3.6199(3) 10_556 ?

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
K2 I1 K2 153.34(2) 9_666 9_566 ?
K1 I1 K2 100.086(8) . 9_566 ?
K1 I1 K2 100.086(8) . 9_666 ?
K1 I1 K2 100.086(8) 10_556 9_666 ?
K1 I1 K2 100.086(8) 10_556 9_566 ?
K1 I1 K2 80.789(7) 9_565 9_566 ?
K1 I1 K2 80.789(7) 2_565 9_666 ?
K1 I1 K2 80.789(7) 9_565 9_666 ?
K1 I1 K2 80.789(7) 2_565 9_566 ?
K1 I1 K1 93.384(13) . 9_565 ?
K1 I1 K1 92.071(17) 2_565 9_565 ?
K1 I1 K1 174.545(13) . 2_565 ?
K1 I1 K1 81.161(19) . 10_556 ?
K1 I1 K1 174.545(13) 10_556 9_565 ?
K1 I1 K1 93.384(13) 10_556 2_565 ?
K1 Zn1 K2 136.022(9) 6 9_666 ?
K1 Zn1 K2 136.022(9) 13 9_666 ?
K1 Zn1 K1 87.956(18) 13 6 ?
Cl2 Zn1 K2 127.170(15) 3_655 9_666 ?
Cl2 Zn1 K2 127.172(15) . 9_666 ?
Cl2 Zn1 K1 64.228(11) . 6 ?
Cl2 Zn1 K1 64.229(11) 3_655 6 ?
Cl2 Zn1 K1 64.229(11) 3_655 13 ?
Cl2 Zn1 K1 64.228(11) . 13 ?
Cl2 Zn1 Cl2 105.66(3) 3_655 . ?
Cl1 Zn1 K2 57.671(18) 10_556 9_666 ?
Cl1 Zn1 K2 57.672(18) . 9_666 ?
Cl1 Zn1 K1 166.31(2) . 13 ?
Cl1 Zn1 K1 166.31(2) 10_556 6 ?
Cl1 Zn1 K1 78.35(2) . 6 ?
Cl1 Zn1 K1 78.35(2) 10_556 13 ?
Cl1 Zn1 Cl2 108.851(11) . . ?
Cl1 Zn1 Cl2 108.852(11) 10_556 . ?
Cl1 Zn1 Cl2 108.851(11) 10_556 3_655 ?
Cl1 Zn1 Cl2 108.851(11) . 3_655 ?
Cl1 Zn1 Cl1 115.34(4) . 10_556 ?
I1 K2 I1 153.34(2) 9_666 9_566 ?
I1 K2 Zn1 76.668(10) 9_566 9_666 ?
I1 K2 Zn1 76.668(10) 9_666 9_666 ?
I1 K2 K1 144.650(7) 9_666 10_556 ?
I1 K2 K1 144.650(7) 9_666 1_556 ?
I1 K2 K1 49.293(6) 9_566 1_556 ?
I1 K2 K1 144.650(7) 9_566 1_656 ?
I1 K2 K1 49.293(6) 9_566 10_556 ?
I1 K2 K1 49.293(6) 9_666 1_656 ?
Zn1 K2 K1 110.756(10) 9_666 10_556 ?
Zn1 K2 K1 110.756(10) 9_666 1_656 ?
Zn1 K2 K1 110.756(10) 9_666 1_556 ?
K1 K2 K1 97.918(13) 1_656 1_556 ?
K1 K2 K1 67.112(12) 10_556 1_556 ?
K1 K2 K1 138.488(19) 10_556 1_656 ?
Cl2 K2 I1 133.442(18) 15_556 9_566 ?
Cl2 K2 I1 73.222(11) 13_556 9_566 ?
Cl2 K2 I1 73.222(11) 15_556 9_666 ?
Cl2 K2 I1 133.442(18) 13_556 9_666 ?
Cl2 K2 Zn1 149.890(10) 13_556 9_666 ?
Cl2 K2 Zn1 149.890(10) 15_556 9_666 ?
Cl2 K2 K1 94.118(15) 13_556 1_656 ?
Cl2 K2 K1 46.769(9) 15_556 1_656 ?
Cl2 K2 K1 94.118(15) 15_556 10_556 ?
Cl2 K2 K1 46.769(9) 13_556 10_556 ?
Cl2 K2 K1 46.769(9) 13_556 1_556 ?
Cl2 K2 K1 94.118(15) 15_556 1_556 ?
Cl2 K2 Cl2 60.22(2) 13_556 15_556 ?
Cl1 K2 I1 93.829(3) 10_557 9_666 ?
Cl1 K2 I1 79.071(9) 9_666 9_566 ?
Cl1 K2 I1 79.071(9) 2_665 9_566 ?
Cl1 K2 I1 79.071(9) 2_665 9_666 ?
Cl1 K2 I1 93.829(3) 10_557 9_566 ?
Cl1 K2 I1 93.829(3) . 9_566 ?
Cl1 K2 I1 93.829(3) . 9_666 ?
Cl1 K2 I1 79.071(9) 9_666 9_666 ?
Cl1 K2 Zn1 106.836(17) . 9_666 ?
Cl1 K2 Zn1 34.699(11) 2_665 9_666 ?
Cl1 K2 Zn1 106.835(17) 10_557 9_666 ?
Cl1 K2 Zn1 34.699(11) 9_666 9_666 ?
Cl1 K2 K1 50.825(7) 10_557 1_656 ?
Cl1 K2 K1 115.241(14) 10_557 10_556 ?
Cl1 K2 K1 127.302(10) 9_666 1_656 ?
Cl1 K2 K1 88.665(10) 2_665 1_656 ?
Cl1 K2 K1 88.665(10) 2_665 1_556 ?
Cl1 K2 K1 115.241(14) . 1_656 ?
Cl1 K2 K1 88.665(10) 9_666 10_556 ?
Cl1 K2 K1 127.302(10) 9_666 1_556 ?
Cl1 K2 K1 127.302(10) 2_665 10_556 ?
Cl1 K2 K1 50.824(7) . 10_556 ?
Cl1 K2 K1 50.825(7) 10_557 1_556 ?
Cl1 K2 K1 115.241(14) . 1_556 ?
Cl1 K2 Cl2 135.334(9) 9_666 13_556 ?
Cl1 K2 Cl2 135.334(9) 2_665 15_556 ?
Cl1 K2 Cl2 135.334(9) 2_665 13_556 ?
Cl1 K2 Cl2 75.490(16) . 15_556 ?
Cl1 K2 Cl2 135.334(9) 9_666 15_556 ?
Cl1 K2 Cl2 75.491(16) 10_557 15_556 ?
Cl1 K2 Cl2 75.490(16) . 13_556 ?
Cl1 K2 Cl2 75.491(16) 10_557 13_556 ?
Cl1 K2 Cl1 141.53(2) 10_557 9_666 ?
Cl1 K2 Cl1 146.33(3) . 10_557 ?
Cl1 K2 Cl1 69.40(2) 2_665 9_666 ?
Cl1 K2 Cl1 72.136(19) 10_557 2_665 ?
Cl1 K2 Cl1 72.137(19) . 9_666 ?
Cl1 K2 Cl1 141.53(2) . 2_665 ?
I1 K1 I1 86.617(13) . 9_565 ?
I1 K1 Zn1 89.986(13) 9_565 13 ?
I1 K1 Zn1 176.603(17) . 13 ?
I1 K1 K2 95.188(11) . 1_554 ?
I1 K1 K2 49.919(7) 9_565 1_454 ?
I1 K1 K2 95.188(11) . 1_454 ?
I1 K1 K2 49.919(7) 9_565 1_554 ?
I1 K1 K1 136.036(9) 9_565 10_556 ?
I1 K1 K1 49.420(9) . 10_556 ?
I1 K1 Cl1 86.022(12) 9_565 10_456 ?
I1 K1 Cl1 76.847(12) . 10_556 ?
I1 K1 Cl1 86.022(12) 9_565 10_556 ?
I1 K1 Cl1 76.847(12) . 10_456 ?
Zn1 K1 K2 82.600(11) 13 1_454 ?
Zn1 K1 K2 82.600(11) 13 1_554 ?
Zn1 K1 K1 133.977(9) 13 10_556 ?
K2 K1 K2 97.917(12) 1_454 1_554 ?
K1 K1 K2 123.556(6) 10_556 1_454 ?
K1 K1 K2 123.556(6) 10_556 1_554 ?
Cl2 K1 I1 73.808(13) 15_455 9_565 ?
Cl2 K1 I1 73.808(13) 13 9_565 ?
Cl2 K1 I1 148.935(10) . 9_565 ?
Cl2 K1 I1 141.579(13) 15_455 . ?
Cl2 K1 I1 88.200(14) 3 . ?
Cl2 K1 I1 88.201(14) . . ?
Cl2 K1 I1 148.935(9) 3 9_565 ?
Cl2 K1 I1 141.579(13) 13 . ?
Cl2 K1 Zn1 36.738(10) 15_455 13 ?
Cl2 K1 Zn1 94.720(14) . 13 ?
Cl2 K1 Zn1 36.738(10) 13 13 ?
Cl2 K1 Zn1 94.721(14) 3 13 ?
Cl2 K1 K2 161.144(13) . 1_454 ?
Cl2 K1 K2 47.013(12) 13 1_554 ?
Cl2 K1 K2 96.693(13) 15_455 1_554 ?
Cl2 K1 K2 47.013(12) 15_455 1_454 ?
Cl2 K1 K2 100.245(9) 3 1_454 ?
Cl2 K1 K2 100.245(9) . 1_554 ?
Cl2 K1 K2 161.144(13) 3 1_554 ?
Cl2 K1 K2 96.693(14) 13 1_454 ?
Cl2 K1 K1 47.660(10) . 10_556 ?
Cl2 K1 K1 139.200(10) 15_455 10_556 ?
Cl2 K1 K1 47.659(10) 3 10_556 ?
Cl2 K1 K1 139.200(10) 13 10_556 ?
Cl2 K1 Cl2 63.913(17) 15_455 13 ?
Cl2 K1 Cl2 125.049(16) . 15_455 ?
Cl2 K1 Cl2 92.006(9) . 13 ?
Cl2 K1 Cl2 61.253(18) 3 . ?
Cl2 K1 Cl2 125.050(16) 3 13 ?
Cl2 K1 Cl2 92.007(9) 3 15_455 ?
Cl2 K1 Cl1 132.420(17) 13 10_456 ?
Cl2 K1 Cl1 69.237(13) 13 10_556 ?
Cl2 K1 Cl1 69.237(13) 15_455 10_456 ?
Cl2 K1 Cl1 122.432(17) 3 10_556 ?
Cl2 K1 Cl1 132.420(17) 15_455 10_556 ?
Cl2 K1 Cl1 122.432(17) . 10_456 ?
Cl2 K1 Cl1 62.986(13) 3 10_456 ?
Cl2 K1 Cl1 62.986(13) . 10_556 ?
Cl1 K1 Zn1 102.934(12) 10_556 13 ?
Cl1 K1 Zn1 102.934(12) 10_456 13 ?
Cl1 K1 K2 41.487(9) 10_456 1_454 ?
Cl1 K1 K2 41.487(9) 10_556 1_554 ?
Cl1 K1 K2 135.837(17) 10_556 1_454 ?
Cl1 K1 K2 135.837(17) 10_456 1_554 ?
Cl1 K1 K1 83.946(11) 10_456 10_556 ?
Cl1 K1 K1 83.946(11) 10_556 10_556 ?
Cl1 K1 Cl1 152.89(3) 10_556 10_456 ?
Zn1 Cl2 K2 157.28(2) . 13_556 ?
Zn1 Cl2 K1 79.034(13) . 6 ?
Zn1 Cl2 K1 94.723(15) . . ?
Zn1 Cl2 K1 94.723(16) . 10_556 ?
Zn1 Cl2 K1 79.034(13) . 13 ?
K1 Cl2 K2 101.989(14) 10_556 13_556 ?
K1 Cl2 K2 86.219(13) 13 13_556 ?
K1 Cl2 K2 86.219(13) 6 13_556 ?
K1 Cl2 K2 101.989(14) . 13_556 ?
K1 Cl2 K1 98.40(2) 6 13 ?
K1 Cl2 K1 87.993(9) . 13 ?
K1 Cl2 K1 169.967(17) 10_556 13 ?
K1 Cl2 K1 169.967(17) . 6 ?
K1 Cl2 K1 87.992(10) 10_556 6 ?
K1 Cl2 K1 84.68(2) . 10_556 ?
Zn1 Cl1 K2 164.51(3) . . ?
Zn1 Cl1 K2 87.63(2) . 9_666 ?
Zn1 Cl1 K1 88.694(13) . 10_556 ?
Zn1 Cl1 K1 88.694(12) . 10_656 ?
K2 Cl1 K2 107.863(19) . 9_666 ?
K2 Cl1 K1 103.420(12) 9_666 10_656 ?
K2 Cl1 K1 87.688(12) . 10_656 ?
K2 Cl1 K1 87.688(12) . 10_556 ?
K2 Cl1 K1 103.420(12) 9_666 10_556 ?
K1 Cl1 K1 152.89(3) 10_556 10_656 ?

_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 
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data_rb3zncl4i
_database_code_depnum_ccdc_archive 'CCDC 2528492'
loop_
_audit_author_name
_audit_author_address
'Juanjuan Lu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2026-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 I Rb3 Zn'
_chemical_formula_sum            'Cl4 I Rb3 Zn'
_chemical_formula_weight         590.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_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'
'-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                   7.1693(5)
_cell_length_b                   16.8387(12)
_cell_length_c                   10.0487(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1213.10(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.573
_cell_measurement_theta_min      3.088
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.345
_exptl_absorpt_correction_T_max  0.3462
_exptl_absorpt_correction_T_min  0.1248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.3605.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    3.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                771
_reflns_number_total             796
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00283(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.2261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Rb1 Rb 1.000000 0.65724(2) 0.98327(3) 0.03938(11) Uani 1 2 d S T P . .
Rb2 Rb 0.500000 0.55632(2) 0.250000 0.03269(12) Uani 1 4 d S T P . .
Zn1 Zn 0.500000 0.68394(3) 0.750000 0.02571(13) Uani 1 4 d S T P . .
Cl1 Cl 0.500000 0.61403(5) 0.56007(8) 0.0465(2) Uani 1 2 d S T P . .
Cl2 Cl 0.75372(9) 0.76481(4) 0.750000 0.03727(18) Uani 1 2 d S T P . .
I1 I 1.000000 0.49462(2) 0.750000 0.03601(11) Uani 1 4 d S T P . .


_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
Rb1 Zn1 4.3066(3) . ?
Rb1 Zn1 4.3066(3) 1_655 ?
Rb1 Zn1 3.7863(5) 13_667 ?
Rb1 Cl1 3.9281(10) 6_665 ?
Rb1 Cl1 3.6836(3) 10_657 ?
Rb1 Cl1 3.6836(3) 10_557 ?
Rb1 Cl2 3.4486(6) . ?
Rb1 Cl2 3.4486(6) 3_756 ?
Rb1 Cl2 3.4951(6) 15_566 ?
Rb1 Cl2 3.4951(6) 13_667 ?
Rb1 I1 3.6046(4) . ?
Rb1 I1 3.7045(4) 9_767 ?
Rb2 Zn1 4.0455(7) 9_666 ?
Rb2 Cl1 3.4453(10) 9_666 ?
Rb2 Cl1 3.2638(8) 10_556 ?
Rb2 Cl1 3.4453(10) 2_664 ?
Rb2 Cl1 3.2638(8) . ?
Rb2 Cl2 3.4914(8) 15_465 ?
Rb2 Cl2 3.4914(8) 13_666 ?
Rb2 I1 3.6859(3) 9_666 ?
Rb2 I1 3.6859(3) 9_766 ?
Zn1 Cl1 2.2424(8) . ?
Zn1 Cl1 2.2424(8) 10_557 ?
Zn1 Cl2 2.2722(7) . ?
Zn1 Cl2 2.2722(7) 3_656 ?

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
Zn1 Rb1 Zn1 112.686(9) 1_655 . ?
Zn1 Rb1 Zn1 108.155(6) 13_667 . ?
Zn1 Rb1 Zn1 108.155(6) 13_667 1_655 ?
Zn1 Rb1 Cl1 33.733(13) 13_667 6_665 ?
Cl1 Rb1 Zn1 90.264(10) 6_665 1_655 ?
Cl1 Rb1 Zn1 90.264(10) 6_665 . ?
Cl1 Rb1 Zn1 140.020(16) 10_557 1_655 ?
Cl1 Rb1 Zn1 31.379(13) 10_557 . ?
Cl1 Rb1 Zn1 102.899(15) 10_657 13_667 ?
Cl1 Rb1 Zn1 140.020(16) 10_657 . ?
Cl1 Rb1 Zn1 31.378(13) 10_657 1_655 ?
Cl1 Rb1 Zn1 102.899(15) 10_557 13_667 ?
Cl1 Rb1 Cl1 102.529(15) 10_557 6_665 ?
Cl1 Rb1 Cl1 102.529(15) 10_657 6_665 ?
Cl1 Rb1 Cl1 153.38(3) 10_557 10_657 ?
Cl1 Rb1 I1 87.086(13) 10_557 9_767 ?
Cl1 Rb1 I1 87.086(13) 10_657 9_767 ?
Cl2 Rb1 Zn1 144.235(15) 13_667 1_655 ?
Cl2 Rb1 Zn1 31.684(12) . . ?
Cl2 Rb1 Zn1 96.327(13) 3_756 13_667 ?
Cl2 Rb1 Zn1 36.087(12) 13_667 13_667 ?
Cl2 Rb1 Zn1 96.327(13) . 13_667 ?
Cl2 Rb1 Zn1 86.848(11) 13_667 . ?
Cl2 Rb1 Zn1 31.684(12) 3_756 1_655 ?
Cl2 Rb1 Zn1 36.087(12) 15_566 13_667 ?
Cl2 Rb1 Zn1 86.848(11) 15_566 1_655 ?
Cl2 Rb1 Zn1 90.079(13) 3_756 . ?
Cl2 Rb1 Zn1 90.080(13) . 1_655 ?
Cl2 Rb1 Zn1 144.235(14) 15_566 . ?
Cl2 Rb1 Cl1 67.578(15) 3_756 6_665 ?
Cl2 Rb1 Cl1 61.651(17) 3_756 10_657 ?
Cl2 Rb1 Cl1 132.170(18) 15_566 10_557 ?
Cl2 Rb1 Cl1 67.578(15) . 6_665 ?
Cl2 Rb1 Cl1 132.170(18) 13_667 10_657 ?
Cl2 Rb1 Cl1 58.742(15) 15_566 6_665 ?
Cl2 Rb1 Cl1 70.026(17) 13_667 10_557 ?
Cl2 Rb1 Cl1 58.742(15) 13_667 6_665 ?
Cl2 Rb1 Cl1 70.026(17) 15_566 10_657 ?
Cl2 Rb1 Cl1 121.442(17) 3_756 10_557 ?
Cl2 Rb1 Cl1 61.651(17) . 10_557 ?
Cl2 Rb1 Cl1 121.442(17) . 10_657 ?
Cl2 Rb1 Cl2 93.299(7) . 13_667 ?
Cl2 Rb1 Cl2 61.59(2) 3_756 . ?
Cl2 Rb1 Cl2 126.191(10) . 15_566 ?
Cl2 Rb1 Cl2 62.72(2) 15_566 13_667 ?
Cl2 Rb1 Cl2 126.191(10) 3_756 13_667 ?
Cl2 Rb1 Cl2 93.299(7) 3_756 15_566 ?
Cl2 Rb1 I1 72.807(13) 13_667 9_767 ?
Cl2 Rb1 I1 148.687(11) . 9_767 ?
Cl2 Rb1 I1 141.628(13) 15_566 . ?
Cl2 Rb1 I1 141.628(13) 13_667 . ?
Cl2 Rb1 I1 72.807(13) 15_566 9_767 ?
Cl2 Rb1 I1 87.533(13) . . ?
Cl2 Rb1 I1 148.687(11) 3_756 9_767 ?
Cl2 Rb1 I1 87.533(13) 3_756 . ?
I1 Rb1 Zn1 74.057(8) . 1_655 ?
I1 Rb1 Zn1 117.766(7) 9_767 . ?
I1 Rb1 Zn1 175.501(11) . 13_667 ?
I1 Rb1 Zn1 88.592(11) 9_767 13_667 ?
I1 Rb1 Zn1 117.765(7) 9_767 1_655 ?
I1 Rb1 Zn1 74.057(8) . . ?
I1 Rb1 Cl1 76.881(15) . 10_557 ?
I1 Rb1 Cl1 122.325(15) 9_767 6_665 ?
I1 Rb1 Cl1 150.766(16) . 6_665 ?
I1 Rb1 Cl1 76.881(15) . 10_657 ?
I1 Rb1 I1 86.910(9) . 9_767 ?
Rb1 Rb2 Rb1 138.416(12) 10_557 1_454 ?
Rb1 Rb2 Rb1 96.959(9) 1_454 1_554 ?
Rb1 Rb2 Rb1 68.088(8) 10_557 1_554 ?
Zn1 Rb2 Rb1 110.792(6) 9_666 10_557 ?
Zn1 Rb2 Rb1 110.792(6) 9_666 1_554 ?
Zn1 Rb2 Rb1 110.792(6) 9_666 1_454 ?
Cl1 Rb2 Rb1 50.198(6) . 10_557 ?
Cl1 Rb2 Rb1 127.276(7) 9_666 1_554 ?
Cl1 Rb2 Rb1 50.199(6) 10_556 1_554 ?
Cl1 Rb2 Rb1 89.164(10) 2_664 1_454 ?
Cl1 Rb2 Rb1 115.388(12) . 1_554 ?
Cl1 Rb2 Rb1 127.276(8) 9_666 1_454 ?
Cl1 Rb2 Rb1 89.164(10) 2_664 1_554 ?
Cl1 Rb2 Rb1 127.276(7) 2_664 10_557 ?
Cl1 Rb2 Rb1 89.164(10) 9_666 10_557 ?
Cl1 Rb2 Rb1 115.388(13) 10_556 10_557 ?
Cl1 Rb2 Rb1 115.388(13) . 1_454 ?
Cl1 Rb2 Rb1 50.199(6) 10_556 1_454 ?
Cl1 Rb2 Zn1 107.322(18) . 9_666 ?
Cl1 Rb2 Zn1 33.639(14) 2_664 9_666 ?
Cl1 Rb2 Zn1 107.322(18) 10_556 9_666 ?
Cl1 Rb2 Zn1 33.639(14) 9_666 9_666 ?
Cl1 Rb2 Cl1 140.96(2) 10_556 9_666 ?
Cl1 Rb2 Cl1 73.68(2) 10_556 2_664 ?
Cl1 Rb2 Cl1 73.68(2) . 9_666 ?
Cl1 Rb2 Cl1 140.96(2) . 2_664 ?
Cl1 Rb2 Cl1 145.36(4) . 10_556 ?
Cl1 Rb2 Cl1 67.28(3) 2_664 9_666 ?
Cl1 Rb2 Cl2 75.116(16) . 13_666 ?
Cl1 Rb2 Cl2 75.116(16) 10_556 15_465 ?
Cl1 Rb2 Cl2 135.909(12) 9_666 15_465 ?
Cl1 Rb2 Cl2 75.116(16) 10_556 13_666 ?
Cl1 Rb2 Cl2 135.909(12) 2_664 15_465 ?
Cl1 Rb2 Cl2 135.909(12) 2_664 13_666 ?
Cl1 Rb2 Cl2 75.116(16) . 15_465 ?
Cl1 Rb2 Cl2 135.909(12) 9_666 13_666 ?
Cl1 Rb2 I1 93.973(4) 10_556 9_766 ?
Cl1 Rb2 I1 93.973(4) . 9_666 ?
Cl1 Rb2 I1 78.828(7) 2_664 9_666 ?
Cl1 Rb2 I1 93.973(4) . 9_766 ?
Cl1 Rb2 I1 93.973(4) 10_556 9_666 ?
Cl1 Rb2 I1 78.828(7) 9_666 9_666 ?
Cl1 Rb2 I1 78.828(7) 9_666 9_766 ?
Cl1 Rb2 I1 78.828(7) 2_664 9_766 ?
Cl2 Rb2 Rb1 46.774(9) 13_666 1_554 ?
Cl2 Rb2 Rb1 46.774(9) 15_465 1_454 ?
Cl2 Rb2 Rb1 94.151(12) 15_465 10_557 ?
Cl2 Rb2 Rb1 94.151(13) 15_465 1_554 ?
Cl2 Rb2 Rb1 46.774(9) 13_666 10_557 ?
Cl2 Rb2 Rb1 94.151(12) 13_666 1_454 ?
Cl2 Rb2 Zn1 149.622(12) 15_465 9_666 ?
Cl2 Rb2 Zn1 149.622(12) 13_666 9_666 ?
Cl2 Rb2 Cl2 60.76(2) 13_666 15_465 ?
Cl2 Rb2 I1 133.836(15) 15_465 9_766 ?
Cl2 Rb2 I1 133.836(15) 13_666 9_666 ?
Cl2 Rb2 I1 73.079(13) 15_465 9_666 ?
Cl2 Rb2 I1 73.079(13) 13_666 9_766 ?
I1 Rb2 Rb1 49.793(5) 9_766 10_557 ?
I1 Rb2 Rb1 144.172(5) 9_766 1_454 ?
I1 Rb2 Rb1 144.172(5) 9_666 1_554 ?
I1 Rb2 Rb1 49.793(5) 9_666 1_454 ?
I1 Rb2 Rb1 49.793(5) 9_766 1_554 ?
I1 Rb2 Rb1 144.172(5) 9_666 10_557 ?
I1 Rb2 Zn1 76.543(7) 9_666 9_666 ?
I1 Rb2 Zn1 76.543(7) 9_766 9_666 ?
I1 Rb2 I1 153.085(15) 9_666 9_766 ?
Rb1 Zn1 Rb1 112.686(10) 10_457 10_557 ?
Rb1 Zn1 Rb1 168.019(16) 10_457 . ?
Rb1 Zn1 Rb1 90.128(15) 13_667 6_664 ?
Rb1 Zn1 Rb1 71.845(6) 13_667 . ?
Rb1 Zn1 Rb1 117.324(7) 13_667 10_457 ?
Rb1 Zn1 Rb1 65.954(9) 10_557 . ?
Rb1 Zn1 Rb1 71.844(6) 6_664 10_457 ?
Rb1 Zn1 Rb1 168.019(16) 1_455 10_557 ?
Rb1 Zn1 Rb1 71.844(6) 13_667 1_455 ?
Rb1 Zn1 Rb1 117.324(7) 6_664 . ?
Rb1 Zn1 Rb1 117.324(7) 6_664 1_455 ?
Rb1 Zn1 Rb1 112.686(9) 1_455 . ?
Rb1 Zn1 Rb1 65.954(9) 10_457 1_455 ?
Rb1 Zn1 Rb1 117.324(7) 13_667 10_557 ?
Rb1 Zn1 Rb1 71.844(6) 6_664 10_557 ?
Rb1 Zn1 Rb2 134.936(7) 13_667 9_666 ?
Rb1 Zn1 Rb2 134.936(7) 6_664 9_666 ?
Rb2 Zn1 Rb1 84.010(8) 9_666 10_557 ?
Rb2 Zn1 Rb1 84.009(8) 9_666 . ?
Rb2 Zn1 Rb1 84.010(8) 9_666 10_457 ?
Rb2 Zn1 Rb1 84.010(8) 9_666 1_455 ?
Cl1 Zn1 Rb1 114.110(14) . 1_455 ?
Cl1 Zn1 Rb1 58.798(7) 10_557 . ?
Cl1 Zn1 Rb1 114.109(14) 10_557 10_457 ?
Cl1 Zn1 Rb1 58.798(7) . 10_457 ?
Cl1 Zn1 Rb1 58.798(7) 10_557 1_455 ?
Cl1 Zn1 Rb1 166.73(3) 10_557 6_664 ?
Cl1 Zn1 Rb1 166.73(3) . 13_667 ?
Cl1 Zn1 Rb1 114.109(14) 10_557 10_557 ?
Cl1 Zn1 Rb1 114.110(14) . . ?
Cl1 Zn1 Rb1 58.798(7) . 10_557 ?
Cl1 Zn1 Rb1 76.60(3) 10_557 13_667 ?
Cl1 Zn1 Rb1 76.60(3) . 6_664 ?
Cl1 Zn1 Rb2 58.33(3) 10_557 9_666 ?
Cl1 Zn1 Rb2 58.33(3) . 9_666 ?
Cl1 Zn1 Cl1 116.67(5) 10_557 . ?
Cl1 Zn1 Cl2 108.337(15) . 3_656 ?
Cl1 Zn1 Cl2 108.338(15) 10_557 . ?
Cl1 Zn1 Cl2 108.337(15) 10_557 3_656 ?
Cl1 Zn1 Cl2 108.337(15) . . ?
Cl2 Zn1 Rb1 52.858(14) 3_656 10_457 ?
Cl2 Zn1 Rb1 64.957(14) . 6_664 ?
Cl2 Zn1 Rb1 136.792(16) . 1_455 ?
Cl2 Zn1 Rb1 52.858(14) . 10_557 ?
Cl2 Zn1 Rb1 64.957(14) . 13_667 ?
Cl2 Zn1 Rb1 52.859(14) . . ?
Cl2 Zn1 Rb1 52.858(14) 3_656 1_455 ?
Cl2 Zn1 Rb1 136.793(16) 3_656 . ?
Cl2 Zn1 Rb1 64.958(14) 3_656 6_664 ?
Cl2 Zn1 Rb1 64.958(14) 3_656 13_667 ?
Cl2 Zn1 Rb1 136.792(16) . 10_457 ?
Cl2 Zn1 Rb1 136.793(16) 3_656 10_557 ?
Cl2 Zn1 Rb2 126.82(2) . 9_666 ?
Cl2 Zn1 Rb2 126.82(2) 3_656 9_666 ?
Cl2 Zn1 Cl2 106.36(4) . 3_656 ?
Rb1 Cl1 Rb1 77.471(15) 10_557 6_664 ?
Rb1 Cl1 Rb1 153.38(3) 10_557 10_457 ?
Rb1 Cl1 Rb1 77.471(15) 10_457 6_664 ?
Rb2 Cl1 Rb1 103.295(15) 9_666 10_457 ?
Rb2 Cl1 Rb1 86.903(14) . 10_557 ?
Rb2 Cl1 Rb1 157.69(2) 9_666 6_664 ?
Rb2 Cl1 Rb1 103.295(15) 9_666 10_557 ?
Rb2 Cl1 Rb1 95.99(2) . 6_664 ?
Rb2 Cl1 Rb1 86.903(14) . 10_457 ?
Rb2 Cl1 Rb2 106.32(2) . 9_666 ?
Zn1 Cl1 Rb1 69.66(2) . 6_664 ?
Zn1 Cl1 Rb1 89.823(14) . 10_457 ?
Zn1 Cl1 Rb1 89.823(14) . 10_557 ?
Zn1 Cl1 Rb2 88.03(3) . 9_666 ?
Zn1 Cl1 Rb2 165.66(4) . . ?
Rb1 Cl2 Rb1 170.05(2) 10_557 13_667 ?
Rb1 Cl2 Rb1 170.05(2) . 6_664 ?
Rb1 Cl2 Rb1 86.700(7) 10_557 6_664 ?
Rb1 Cl2 Rb1 100.15(2) 6_664 13_667 ?
Rb1 Cl2 Rb1 85.643(19) 10_557 . ?
Rb1 Cl2 Rb1 86.700(7) . 13_667 ?
Rb1 Cl2 Rb2 101.196(15) . 13_666 ?
Rb1 Cl2 Rb2 101.196(15) 10_557 13_666 ?
Rb2 Cl2 Rb1 86.515(15) 13_666 6_664 ?
Rb2 Cl2 Rb1 86.515(15) 13_666 13_667 ?
Zn1 Cl2 Rb1 78.956(16) . 13_667 ?
Zn1 Cl2 Rb1 78.956(16) . 6_664 ?
Zn1 Cl2 Rb1 95.46(2) . 10_557 ?
Zn1 Cl2 Rb1 95.46(2) . . ?
Zn1 Cl2 Rb2 157.20(3) . 13_666 ?
Rb1 I1 Rb1 92.691(13) 2_764 9_767 ?
Rb1 I1 Rb1 174.219(10) . 2_764 ?
Rb1 I1 Rb1 93.091(9) 10_557 2_764 ?
Rb1 I1 Rb1 93.090(9) . 9_767 ?
Rb1 I1 Rb1 174.219(10) 10_557 9_767 ?
Rb1 I1 Rb1 81.129(13) . 10_557 ?
Rb1 I1 Rb2 100.183(6) . 9_766 ?
Rb1 I1 Rb2 100.183(6) . 9_666 ?
Rb1 I1 Rb2 100.183(6) 10_557 9_766 ?
Rb1 I1 Rb2 100.183(6) 10_557 9_666 ?
Rb2 I1 Rb1 80.756(6) 9_666 2_764 ?
Rb2 I1 Rb1 80.756(6) 9_766 9_767 ?
Rb2 I1 Rb1 80.756(6) 9_766 2_764 ?
Rb2 I1 Rb1 80.756(6) 9_666 9_767 ?
Rb2 I1 Rb2 153.086(15) 9_666 9_766 ?

_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_nhzncli111
_database_code_depnum_ccdc_archive 'CCDC 2528491'
loop_
_audit_author_name
_audit_author_address
'Juanjuan Lu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2026-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, 2(Cl2 Zn0.5), H6 N2, H6 N'
_chemical_formula_sum            'Cl4 H12 I N3 Zn'
_chemical_formula_weight         388.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_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'
'-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                   7.1178(5)
_cell_length_b                   16.7739(9)
_cell_length_c                   9.9227(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1184.70(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7288
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.527
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4975
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.6672.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    2.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.109
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                749
_reflns_number_total             778
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         778
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      2.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+2.0436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-H1B_$1 = N1-H1B = N1-H1A = N1-H1C
 0.95 with sigma of 0.02
 N2-H2A = N2-H2B = N2-H2C = N2-H2D
 1.42 with sigma of 0.02
 N2-H2B = N2-H2D = N2-H2A = N2-H2C
 0.95 with sigma of 0.02
 H1B_$1-H1C
 1.55 with sigma of 0.02
 N2-H2D = N2-H2C = N2-H2A
 0.95 with sigma of 0.02
 H2D-H2C
 1.55 with sigma of 0.02
 H2B-H2C
 1.55 with sigma of 0.02
 H2B-H2D
 1.55 with sigma of 0.02
 H2C-H2B
 1.55 with sigma of 0.02
 H2D-H2A
 1.55 with sigma of 0.02
 H2B-N2
 0.95 with sigma of 0.02
 H2B-H2A
 1.55 with sigma of 0.02
 H1C-H1A
 1.55 with sigma of 0.02
 H2A-H2C
 1.55 with sigma of 0.02
 H1B_$1-H1B
 1.55 with sigma of 0.02
 H1B-H1A
 1.55 with sigma of 0.02
 H2A-H2B \\sim H2B-H2C \\sim H2C-H2D \\sim H2D-H2A \\sim H2B-H2D \\sim H2A-H2C
 with sigma of 0.04
 N2-H2A \\sim N2-H2B \\sim N2-H2C \\sim N2-H2D
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
N2 \\sim H2A \\sim H2B \\sim H2C \\sim H2D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 N2, H2A, H2B, H2C, H2D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H1B(0.5) H2A(0.25) H2C(0.25)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I 0.500000 0.50624(2) 0.250000 0.04158(15) Uani 1 4 d S T P . .
Zn1 Zn 1.000000 0.31454(3) 0.250000 0.02751(16) Uani 1 4 d S T P . .
Cl1 Cl 0.74550(12) 0.23293(5) 0.250000 0.0416(2) Uani 1 2 d S T P . .
Cl2 Cl 1.000000 0.38620(6) 0.44085(8) 0.0506(3) Uani 1 2 d S T P . .
N1 N 0.500000 0.34405(19) 0.4807(3) 0.0451(8) Uani 1 2 d DS T P . .
H1A H 0.500000 0.3958(17) 0.441(5) 0.080(18) Uiso 1 2 d DS . P . .
H1B H 0.6086(14) 0.339(3) 0.535(2) 0.11(4) Uiso 0.5 1 d D . P . .
H1C H 0.500000 0.306(3) 0.411(5) 0.23(6) Uiso 1 2 d DS . P . .
N2 N 1.000000 0.5539(3) 0.250000 0.0369(9) Uani 1 4 d DS TU P A 1
H2A H 1.044(5) 0.542(3) 0.3438(15) 0.055 Uiso 0.25 1 d D U P B 1
H2B H 0.865(2) 0.5754(18) 0.250000 0.115(14) Uiso 1 2 d DS U P C 1
H2C H 1.075(5) 0.5987(15) 0.206(5) 0.076(16) Uiso 0.25 1 d D U P D 1
H2D H 1.000000 0.5058(17) 0.188(4) 0.106(15) Uiso 1 2 d DS U P E 1


_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
Zn1 Cl1 2.2706(9) . ?
Zn1 Cl1 2.2705(9) 3_755 ?
Zn1 Cl2 2.2430(9) . ?
Zn1 Cl2 2.2430(9) 10_556 ?
N1 H1A 0.953(18) . ?
N1 H1B 0.944(11) 12_655 ?
N1 H1B 0.944(11) . ?
N1 H1C 0.942(18) . ?
N2 H2A 1.000(9) . ?
N2 H2B 1.024(9) . ?
N2 H2C 1.018(9) . ?
N2 H2D 1.014(9) . ?

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 Zn1 Cl1 105.85(5) 3_755 . ?
Cl2 Zn1 Cl1 108.851(18) . . ?
Cl2 Zn1 Cl1 108.850(18) . 3_755 ?
Cl2 Zn1 Cl1 108.850(18) 10_556 3_755 ?
Cl2 Zn1 Cl1 108.851(17) 10_556 . ?
Cl2 Zn1 Cl2 115.19(6) 10_556 . ?
H1A N1 H1B 108(2) . 12_655 ?
H1A N1 H1B 108(2) . . ?
H1A N1 H1C 108(3) . . ?
H1B N1 H1B 110(3) . 12_655 ?
H1B N1 H1C 111.2(19) . . ?
H1C N1 H1B 111(2) . 12_655 ?
H2A N2 H2B 111.1(17) . . ?
H2A N2 H2C 112.1(17) . . ?
H2A N2 H2D 114.2(17) . . ?
H2B N2 H2C 103.2(13) . . ?
H2B N2 H2D 106.3(15) . . ?
H2C N2 H2D 109.2(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
