# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2355212'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl4 Zn, 0.5(H4 O2), C12 H12 N2'
_chemical_formula_sum            'C12 H14 Cl4 N2 O Zn'
_chemical_formula_weight         409.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   7.60570(10)
_cell_length_b                   13.10570(10)
_cell_length_c                   16.3610(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2170(10)
_cell_angle_gamma                90
_cell_volume                     1617.91(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9470
_cell_measurement_theta_min      5.4350
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    8.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.091
_diffrn_reflns_theta_min         5.451
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -22.00   0.50    0.34    --  -90.25 125.00-150.00  132
  2  ω     88.00 178.00   0.50    0.34    --  109.88  61.00-180.00  180
  3  ω    136.00 177.00   0.50    0.34    --  109.88  30.00-150.00   82
  4  ω     99.00 131.00   0.50    0.34    --  109.88  30.00-150.00   64
  5  ω     89.00 178.00   0.50    0.34    --  109.88  45.00 -60.00  178
  6  ω    111.00 173.00   0.50    0.34    --  109.88  82.00 -22.84  124
  7  ω     83.00 109.00   0.50    0.34    --  109.88  82.00 -22.84   52
  8  ω     81.00 173.00   0.50    0.34    --  109.88  77.00   0.00  184
  9  ω     92.00 177.00   0.50    0.34    --  109.88  45.00  60.00  170
 10  ω     98.00 177.00   0.50    0.34    --  109.88  45.00 120.00  158
 11  ω    150.00 176.00   0.50    0.34    --  109.88  43.00 142.00   52
 12  ω     83.00 109.00   0.50    0.34    --  109.88  77.00 -90.00   52
 13  ω    116.00 176.00   0.50    0.34    --  109.88  77.00 -90.00  120
 14  ω     82.00 116.00   0.50    0.09    --   43.18  77.00-150.00   68
 15  ω     14.00  40.00   0.50    0.09    --   43.18  77.00-180.00   52
 16  ω     38.00  68.00   0.50    0.09    --   43.18  77.00 -90.00   60
 17  ω     14.00  49.00   0.50    0.09    --   43.18  77.00 -60.00   70
 18  ω     19.00  68.00   0.50    0.09    --   43.18  77.00-150.00   98
 19  ω     86.00 115.00   0.50    0.09    --   43.18  77.00 -60.00   58
 20  ω     17.00  93.00   0.50    0.09    --   43.18  77.00   0.00  152
 21  ω     14.00  48.00   0.50    0.09    --   43.18  77.00  90.00   68
 22  ω     20.00  56.00   0.50    0.09    --   43.18  77.00 120.00   72
 23  ω     21.00  60.00   0.50    0.09    --   43.18  43.00 142.00   78
 24  ω     90.00 119.00   0.50    0.09    --   43.18  43.00 142.00   58
 25  ω     36.00  89.00   0.50    0.34    --  109.88 -94.00 -60.00  106
 26  ω     38.00 108.00   0.50    0.34    --  109.88 -94.00 -30.00  140
 27  ω     38.00  99.00   0.50    0.34    --  109.88 -94.00 150.00  122
 28  ω     37.00 107.00   0.50    0.34    --  109.88-125.00 120.00  140
 29  ω     74.00 118.00   0.50    0.34    --  109.88-125.00-120.00   88
 30  ω     45.00  70.00   0.50    0.34    --  109.88-125.00-120.00   50
 31  ω     31.00  96.00   0.50    0.09    --   43.18-125.00-150.00  130
 32  ω   -144.00-112.00   0.50    0.34    --  -90.25 -83.00 -88.38   64
 33  ω    -84.00 -59.00   0.50    0.34    --  -90.25 -83.00 -88.38   50
 34  ω    -84.00 -59.00   0.50    0.34    --  -90.25 -82.00 -24.13   50
 35  ω    -85.00 -59.00   0.50    0.34    --  -90.25 -83.00  35.06   52
 36  ω   -120.00 -66.00   0.50    0.34    --  -90.25 -83.00  84.24  108
 37  ω   -141.00-115.00   0.50    0.34    --  -90.25 -81.00 169.92   52
 38  ω    -92.00 -61.00   0.50    0.34    --  -90.25 -81.00 169.92   62
 39  ω   -117.00 -70.00   0.50    0.09    --  -43.18-125.00 120.00   94
 40  ω   -157.00-131.00   0.50    0.34    --  -90.25 -82.00 -24.13   52
 41  ω    -84.00 -59.00   0.50    0.34    --  -90.25 -83.00 -96.76   50
 42  ω   -141.00-116.00   0.50    0.34    --  -90.25 -43.00  -8.00   50
 43  ω    -92.00 -67.00   0.50    0.34    --  -90.25 -69.00 126.62   50
 44  ω    -93.00 -61.00   0.50    0.34    --  -90.25 -77.00  90.00   64
 45  ω    -86.00 -61.00   0.50    0.34    --  -90.25 -77.00  60.00   50
 46  ω   -164.00-138.00   0.50    0.34    --  -90.25 -73.00-138.57   52
 47  ω   -152.00-126.00   0.50    0.34    --  -90.25 -77.00-180.00   52
 48  ω    -86.00 -61.00   0.50    0.34    --  -90.25 -77.00-180.00   50
 49  ω   -109.00 -67.00   0.50    0.34    --  -90.25 -61.00-180.00   84
 50  ω    -91.00 -65.00   0.50    0.34    --  -90.25 -73.00-138.57   52
 51  ω    -96.00 -62.00   0.50    0.34    --  -90.25 -77.00-120.00   68
 52  ω    -98.00 -62.00   0.50    0.34    --  -90.25 -77.00 -74.91   72
 53  ω    -89.00 -64.00   0.50    0.34    --  -90.25 -71.00-151.90   50
 54  ω   -163.00-138.00   0.50    0.34    --  -90.25 -61.00 -30.00   50
 55  ω    -87.00 -62.00   0.50    0.34    --  -90.25 -75.00 -71.71   50
 56  ω    -97.00 -62.00   0.50    0.34    --  -90.25 -77.00 -40.66   70
 57  ω   -151.00-115.00   0.50    0.34    --  -90.25 -75.00 -71.71   72
 58  ω   -144.00-119.00   0.50    0.34    --  -90.25 -77.00 120.00   50
 59  ω   -145.00-119.00   0.50    0.34    --  -90.25 -77.00 150.00   52
 60  ω   -102.00 -61.00   0.50    0.34    --  -90.25 -77.00 120.00   82
 61  ω    -98.00 -61.00   0.50    0.34    --  -90.25 -77.00 150.00   74
 62  ω   -159.00-133.00   0.50    0.34    --  -90.25 -74.00   5.17   52
 63  ω    -86.00 -61.00   0.50    0.34    --  -90.25 -77.00 -60.00   50
 64  ω    -92.00 -67.00   0.50    0.34    --  -90.25 -61.00 -30.00   50
 65  ω    -87.00 -62.00   0.50    0.34    --  -90.25 -74.00   5.17   50
 66  ω   -119.00 -84.00   0.50    0.09    --  -43.18 -43.00  -8.00   70
 67  ω    -78.00 -39.00   0.50    0.34    --  -90.25  43.00 142.00   78
 68  ω    -25.00  30.00   0.50    0.09    --  -43.18  43.00 142.00  110
 69  ω    -83.00 -56.00   0.50    0.09    --  -43.18 -57.00 150.00   54
 70  ω    -33.00  39.00   0.50    0.09    --   43.18 -43.00  -8.00  144
 71  ω     34.00  60.00   0.50    0.34    --  109.88 -43.00  -8.00   52
 72  ω     39.00  66.00   0.50    0.34    --  109.88 -77.00-120.00   54
 73  ω    114.00 139.00   0.50    0.34    --  109.88 -77.00-120.00   50
 74  ω    -49.00 -20.00   0.50    0.09    --  -43.18 -57.00 150.00   58
 75  ω    -49.00 -23.00   0.50    0.09    --  -43.18 -43.00  -8.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1982429000
_diffrn_orient_matrix_UB_12      -0.0259236000
_diffrn_orient_matrix_UB_13      0.0200126000
_diffrn_orient_matrix_UB_21      -0.0477227000
_diffrn_orient_matrix_UB_22      -0.0957594000
_diffrn_orient_matrix_UB_23      0.0471792000
_diffrn_orient_matrix_UB_31      -0.0090451000
_diffrn_orient_matrix_UB_32      -0.0631157000
_diffrn_orient_matrix_UB_33      -0.0798951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1619
_reflns_number_total             1663
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00096(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.067
_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)+(0.0236P)²+0.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1B(0.5) H1C(0.5)
3.a Free rotating group:
 O1(H1B,H1C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C4(H4), C1(H1A), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.5000 0.57440(2) 0.2500 0.03579(10) Uani 1 2 d S T P . .
Cl1 Cl 0.30627(4) 0.47544(2) 0.30920(2) 0.04125(10) Uani 1 1 d . . . . .
Cl2 Cl 0.65279(5) 0.67230(3) 0.35017(2) 0.04933(11) Uani 1 1 d . . . . .
O1 O 0.0000 0.63136(12) 0.2500 0.0518(4) Uani 1 2 d S T P . .
H1B H -0.0846 0.5907 0.2343 0.078 Uiso 0.5 1 d G . . . .
H1C H 0.0931 0.5980 0.2434 0.078 Uiso 0.5 1 d G . . . .
N1 N 0.08043(17) 0.77437(10) 0.37686(8) 0.0456(3) Uani 1 1 d . . . . .
C3 C 0.30277(18) 0.91396(10) 0.46024(8) 0.0392(3) Uani 1 1 d . . . . .
C2 C 0.14526(19) 0.88401(12) 0.48932(9) 0.0433(3) Uani 1 1 d . . . . .
H2 H 0.1149 0.9116 0.5380 0.052 Uiso 1 1 calc R . . . .
C6 C 0.41994(19) 0.98698(12) 0.50772(9) 0.0440(3) Uani 1 1 d . . . . .
H6 H 0.3779 1.0177 0.5527 0.053 Uiso 1 1 calc R . . . .
C4 C 0.3416(2) 0.87093(12) 0.38657(9) 0.0459(3) Uani 1 1 d . . . . .
H4 H 0.4444 0.8896 0.3650 0.055 Uiso 1 1 calc R . . . .
C1 C 0.0360(2) 0.81445(12) 0.44657(9) 0.0464(3) Uani 1 1 d . . . . .
H1A H -0.0689 0.7950 0.4659 0.056 Uiso 1 1 calc R . . . .
C5 C 0.2284(2) 0.80136(12) 0.34619(9) 0.0477(3) Uani 1 1 d . . . . .
H5 H 0.2545 0.7726 0.2971 0.057 Uiso 1 1 calc R . . . .
H1 H 0.009(3) 0.7311(17) 0.3497(13) 0.068(6) Uiso 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
Zn1 Cl1 2.2693(3) 2_655 ?
Zn1 Cl1 2.2693(3) . ?
Zn1 Cl2 2.2812(4) 2_655 ?
Zn1 Cl2 2.2812(4) . ?
O1 H1B 0.8501 . ?
O1 H1C 0.8500 . ?
N1 C1 1.337(2) . ?
N1 C5 1.336(2) . ?
N1 H1 0.87(2) . ?
C3 C2 1.400(2) . ?
C3 C6 1.463(2) . ?
C3 C4 1.3956(19) . ?
C2 H2 0.9300 . ?
C2 C1 1.366(2) . ?
C6 C6 1.319(3) 5_676 ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.366(2) . ?
C1 H1A 0.9300 . ?
C5 H5 0.9300 . ?

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 110.291(19) 2_655 . ?
Cl1 Zn1 Cl2 109.182(12) 2_655 . ?
Cl1 Zn1 Cl2 108.318(12) . . ?
Cl1 Zn1 Cl2 108.317(12) 2_655 2_655 ?
Cl1 Zn1 Cl2 109.185(12) . 2_655 ?
Cl2 Zn1 Cl2 111.55(2) . 2_655 ?
H1B O1 H1C 104.5 . . ?
C1 N1 H1 119.1(14) . . ?
C5 N1 C1 122.09(14) . . ?
C5 N1 H1 118.8(14) . . ?
C2 C3 C6 119.56(12) . . ?
C4 C3 C2 117.61(13) . . ?
C4 C3 C6 122.83(13) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.32(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C6 H6 117.2 . . ?
C6 C6 C3 125.65(17) 5_676 . ?
C6 C6 H6 117.2 5_676 . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.89(14) . . ?
C5 C4 H4 120.1 . . ?
N1 C1 C2 119.77(14) . . ?
N1 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
N1 C5 C4 120.30(14) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.803
