# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_2-23-zncl_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2h1c1z
_database_code_depnum_ccdc_archive 'CCDC 2295210'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4tc00456f 2024
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
211810005@fzu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        23-ZnCl
_chemical_formula_moiety         'C8 H10 N4, Cl4 Zn'
_chemical_formula_sum            'C8 H10 Cl4 N4 Zn'
_chemical_formula_weight         369.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.2876(10)
_cell_length_b                   8.7564(7)
_cell_length_c                   12.3492(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1328.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3507
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.9390
_cell_measurement_theta_min      2.3320
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_preparation       'Slow evaportion from HCl'
_exptl_crystal_recrystallization_method 'Slow evaportion from HCl'
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   3.432
_exptl_transmission_factor_min   0.459
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5623
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      293.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -40.00   0.50    3.49    --    9.30 -35.00-177.00   58
  2  ω     -1.00  43.00   0.50    3.49    --    9.30 -35.00-177.00   88
  3  ω    -63.00 -37.00   0.50    3.49    --    9.30 -77.00  90.00   52
  4  ω    -12.00  33.00   0.50    3.49    --    9.30 -77.00  90.00   90
  5  ω    -97.00   3.00   0.50    3.49    --   -9.50 -82.00 150.00  200
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0575555000
_diffrn_orient_matrix_UB_12      -0.0042449000
_diffrn_orient_matrix_UB_13      -0.0016446000
_diffrn_orient_matrix_UB_21      0.0029515000
_diffrn_orient_matrix_UB_22      -0.0258810000
_diffrn_orient_matrix_UB_23      -0.0722549000
_diffrn_orient_matrix_UB_31      0.0032634000
_diffrn_orient_matrix_UB_32      -0.0510401000
_diffrn_orient_matrix_UB_33      0.0367492000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          Pnma
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1193
_reflns_number_total             1431
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.100
_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)+(0.0616P)²+2.8372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          Pnma
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1), N2(H2A), C1(H1A), C6(H6), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.6194(4) 0.8858(5) -0.1131(3) 0.0514(11) Uani 1 1 d . . . . .
H1 H 0.655259 0.969994 -0.115622 0.062 Uiso 1 1 d R U . . .
N2 N 0.9671(5) 0.8829(7) -0.1139(4) 0.0789(18) Uani 1 1 d . . . . .
H2A H 1.003745 0.965940 -0.111698 0.095 Uiso 1 1 d R U . . .
C1 C 0.4539(6) 0.750000 -0.1097(5) 0.0441(17) Uani 1 2 d S T P . .
H1A H 0.378346 0.750000 -0.106363 0.053 Uiso 1 2 d R U P . .
C2 C 0.5091(3) 0.8834(5) -0.1123(3) 0.0313(10) Uani 1 1 d . . . . .
H2 H 0.470840 0.974974 -0.113652 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6788(4) 0.750000 -0.1125(4) 0.0241(12) Uani 1 2 d S T P . .
C6 C 1.0251(6) 0.750000 -0.1149(6) 0.054(2) Uani 1 2 d S T P . .
H6 H 1.100753 0.750000 -0.117594 0.065 Uiso 1 2 d R U P . .
C8 C 0.8552(3) 0.6163(5) -0.1141(3) 0.0285(9) Uani 1 1 d . . . . .
H8 H 0.815948 0.525589 -0.116154 0.034 Uiso 1 1 d R U . . .
C9 C 0.7988(5) 0.750000 -0.1130(4) 0.0270(12) Uani 1 2 d S T P . .
Zn1 Zn 0.30371(6) 0.250000 -0.21127(5) 0.0308(3) Uani 1 2 d S T P . .
Cl1 Cl 0.48700(14) 0.250000 -0.17982(18) 0.0523(5) Uani 1 2 d S T P . .
Cl2 Cl 0.23925(9) 0.02976(14) -0.14203(9) 0.0418(3) Uani 1 1 d . . . . .
Cl4 Cl 0.28071(15) 0.250000 -0.39518(12) 0.0415(4) 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
N1 H1 0.8600 . ?
N1 C2 1.355(6) . ?
N1 C3 1.395(5) . ?
N2 H2A 0.8560 . ?
N2 C6 1.365(7) . ?
N2 C8 1.375(7) 8_575 ?
C1 H1A 0.9297 . ?
C1 C2 1.351(5) . ?
C1 C2 1.351(5) 8_575 ?
C2 H2 0.9300 . ?
C3 C9 1.474(8) . ?
C6 H6 0.9304 . ?
C8 H8 0.9296 . ?
C8 C9 1.361(5) . ?
Zn1 Cl1 2.2854(18) . ?
Zn1 Cl2 2.2534(12) 8_565 ?
Zn1 Cl2 2.2534(12) . ?
Zn1 Cl4 2.2886(17) . ?

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
C2 N1 H1 121.7 . . ?
C2 N1 C3 120.7(4) . . ?
C3 N1 H1 117.6 . . ?
C6 N2 H2A 116.7 . . ?
C6 N2 C8 121.8(5) . 8_575 ?
C8 N2 H2A 121.5 8_575 . ?
C2 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 8_575 . ?
C2 C1 C2 119.7(6) 8_575 . ?
N1 C2 H2 119.5 . . ?
C1 C2 N1 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
N1 C3 N1 116.9(5) . 8_575 ?
N1 C3 C9 121.6(3) . . ?
N1 C3 C9 121.6(3) 8_575 . ?
N2 C6 N2 117.0(7) . 8_575 ?
N2 C6 H6 121.5 8_575 . ?
N2 C6 H6 121.5 . . ?
N2 C8 H8 121.5 8_575 . ?
C9 C8 N2 120.3(5) . 8_575 ?
C9 C8 H8 118.1 . . ?
C8 C9 C3 120.6(3) 8_575 . ?
C8 C9 C3 120.6(3) . . ?
C8 C9 C8 118.7(5) . 8_575 ?
Cl1 Zn1 Cl4 106.88(8) . . ?
Cl2 Zn1 Cl1 106.37(4) 8_565 . ?
Cl2 Zn1 Cl1 106.37(4) . . ?
Cl2 Zn1 Cl2 117.70(7) 8_565 . ?
Cl2 Zn1 Cl4 109.46(4) 8_565 . ?
Cl2 Zn1 Cl4 109.46(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A Cl2 0.93 3.02 3.622(5) 124.0 1_565 yes
C1 H1A Cl2 0.93 3.02 3.622(5) 124.0 8_565 yes
C2 H2 Cl1 0.93 2.55 3.328(4) 141.3 1_565 yes
C2 H2 Cl2 0.93 2.91 3.574(4) 129.8 1_565 yes
C6 H6 Cl2 0.93 3.00 3.611(6) 124.8 8_665 yes
C6 H6 Cl2 0.93 3.00 3.611(6) 124.8 1_665 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C9 C8 179.0(5) 8_575 . . 8_575 ?
N1 C3 C9 C8 -179.0(5) . . . . ?
N1 C3 C9 C8 0.0(8) 8_575 . . . ?
N1 C3 C9 C8 0.0(8) . . . 8_575 ?
N2 C8 C9 C3 -179.6(4) 8_575 . . . ?
N2 C8 C9 C8 1.3(8) 8_575 . . 8_575 ?
C2 N1 C3 N1 1.1(8) . . . 8_575 ?
C2 N1 C3 C9 -179.8(4) . . . . ?
C2 C1 C2 N1 -2.8(9) 8_575 . . . ?
C3 N1 C2 C1 0.8(7) . . . . ?
C8 N2 C6 N2 -1.3(11) 8_575 . . 8_575 ?

_olex2_date_sample_data_collection 2023-02-27
_olex2_date_sample_submission    2023-02-25
_olex2_exptl_crystal_mounting_method 'Duel Thickness MiTiGen'
_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 3.432
_oxdiff_exptl_absorpt_empirical_full_min 0.459
####################################################################### 
# 
# 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_23-cdzn8_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2h49fd
_database_code_depnum_ccdc_archive 'CCDC 2298043'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4tc00456f 2024
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
211810005@fzu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        23-CdZnCl-8
_chemical_formula_moiety         'C8 H8 N4, Cd0.134 Cl4 Zn0.866'
_chemical_formula_sum            'C8 H8 Cd0.14 Cl4 N4 Zn0.87'
_chemical_formula_weight         373.70
_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 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.3205(8)
_cell_length_b                   8.7672(4)
_cell_length_c                   12.4302(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1342.66(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.9620
_cell_measurement_theta_min      2.3160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             738
_exptl_crystal_preparation       'Slow evaporation from HCl'
_exptl_crystal_recrystallization_method 'Slow evaporation from HCl'
_exptl_crystal_size_max          0.027
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8778
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      293.15
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  52.00   0.50   12.51    --    9.30  45.00 -47.00   54
  2  ω    -21.00   4.00   0.50   12.51    --    9.30 -45.00 162.00   50
  3  ω      0.00  42.00   0.50   12.51    --   -9.50  45.00 -47.00   84
  4  ω    -64.00 -39.00   0.50   12.51    --   -9.50 -45.00 162.00   50
  5  ω    -19.00  97.00   0.50   12.51    --    9.30  57.00 150.00  232
  6  ω    -15.00  30.00   0.50   12.51    --    9.30  77.00 -30.00   90
  7  ω     35.00  76.00   0.50   12.51    --    9.30  77.00 -30.00   82
  8  ω    -48.00  14.00   0.50   12.51    --   -9.50 -77.00  90.00  124
;
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154706000
_diffrn_orient_matrix_UB_12      0.0529338000
_diffrn_orient_matrix_UB_13      -0.0184118000
_diffrn_orient_matrix_UB_21      0.0704351000
_diffrn_orient_matrix_UB_22      0.0005420000
_diffrn_orient_matrix_UB_23      -0.0282835000
_diffrn_orient_matrix_UB_31      -0.0366537000
_diffrn_orient_matrix_UB_32      -0.0212251000
_diffrn_orient_matrix_UB_33      -0.0466949000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_special_details          Pnma
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1253
_reflns_number_total             1498
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.243
_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)+21.2483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          'Olex 2'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{Zn01, Cd01}
3. Uiso/Uaniso restraints and constraints
Uiso(Zn01) = Uiso(Cd01)
4. Others
 Sof(Cd01)=0.5*(1-FVAR(2))
 Sof(Zn01)=0.5*FVAR(2)
5.a Riding coordinates:
 N1(H1), C00D(H00D), C00G(H00G)
5.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N -0.3549(7) 0.1164(10) 0.3866(7) 0.052(2) Uani 1 1 d . . . . .
H1 H -0.321235 0.030413 0.386049 0.063 Uiso 1 1 d R U . . .
N2 N -0.0092(7) 0.1184(10) 0.3880(6) 0.048(2) Uani 1 1 d . . . . .
C007 C -0.2977(10) 0.250000 0.3873(9) 0.030(2) Uani 1 2 d S T P . .
C009 C -0.1767(9) 0.250000 0.3877(9) 0.027(2) Uani 1 2 d S T P . .
C00D C 0.0471(11) 0.250000 0.3893(11) 0.046(3) Uani 1 2 d S T P . .
H00D H 0.122560 0.250000 0.391608 0.055 Uiso 1 2 d R U P . .
C00E C -0.1205(7) 0.1146(10) 0.3872(7) 0.036(2) Uani 1 1 d . . . . .
H00E H -0.157321 0.021968 0.386235 0.044 Uiso 1 1 calc R U . . .
C00G C -0.5239(12) 0.250000 0.3853(12) 0.064(5) Uani 1 2 d S T P . .
H00G H -0.599289 0.250000 0.385188 0.076 Uiso 1 2 d R U P . .
C00H C -0.4663(8) 0.1154(17) 0.3865(8) 0.070(4) Uani 1 1 d . . . . .
H00H H -0.503285 0.022910 0.387271 0.084 Uiso 1 1 calc R U . . .
Zn01 Zn 0.19765(11) -0.250000 0.28904(11) 0.0362(5) Uiso 0.866(16) 2 d S . P A
2
Cl02 Cl 0.26115(19) -0.0268(3) 0.35823(19) 0.0481(7) Uani 1 1 d . . . . .
Cl03 Cl 0.2186(3) -0.250000 0.1041(3) 0.0452(9) Uani 1 2 d S T P . .
Cl05 Cl 0.0120(3) -0.250000 0.3227(4) 0.0616(11) Uani 1 2 d S T P . .
Cd01 Cd 0.19765(11) -0.250000 0.28904(11) 0.0362(5) Uiso 0.134(16) 2 d S . P A
3


_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
N1 H1 0.8603 . ?
N1 C007 1.367(10) . ?
N1 C00H 1.373(12) . ?
N2 C00D 1.347(10) . ?
N2 C00E 1.372(11) . ?
C007 C009 1.490(16) . ?
C009 C00E 1.375(10) . ?
C009 C00E 1.375(10) 8_565 ?
C00D H00D 0.9298 . ?
C00E H00E 0.9300 . ?
C00G H00G 0.9290 . ?
C00G C00H 1.377(15) . ?
C00G C00H 1.377(15) 8_565 ?
C00H H00H 0.9300 . ?
Zn01 Cl02 2.276(2) . ?
Zn01 Cl02 2.276(2) 8 ?
Zn01 Cl03 2.313(4) . ?
Zn01 Cl05 2.326(4) . ?
Cl02 Cd01 2.276(2) . ?
Cl03 Cd01 2.313(4) . ?
Cl05 Cd01 2.326(4) . ?

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
C007 N1 H1 120.2 . . ?
C007 N1 C00H 121.4(10) . . ?
C00H N1 H1 118.4 . . ?
C00D N2 C00E 122.4(9) . . ?
N1 C007 N1 118.0(11) 8_565 . ?
N1 C007 C009 121.0(6) 8_565 . ?
N1 C007 C009 121.0(6) . . ?
C00E C009 C007 120.3(5) 8_565 . ?
C00E C009 C007 120.3(5) . . ?
C00E C009 C00E 119.5(11) . 8_565 ?
N2 C00D N2 118.0(12) 8_565 . ?
N2 C00D H00D 121.0 8_565 . ?
N2 C00D H00D 121.0 . . ?
N2 C00E C009 118.9(8) . . ?
N2 C00E H00E 120.6 . . ?
C009 C00E H00E 120.6 . . ?
C00H C00G H00G 121.0 . . ?
C00H C00G H00G 121.0 8_565 . ?
C00H C00G C00H 118.0(14) 8_565 . ?
N1 C00H C00G 120.6(12) . . ?
N1 C00H H00H 119.7 . . ?
C00G C00H H00H 119.7 . . ?
Cl02 Zn01 Cl02 118.56(14) 8 . ?
Cl02 Zn01 Cl03 109.70(8) . . ?
Cl02 Zn01 Cl03 109.70(8) 8 . ?
Cl02 Zn01 Cl05 105.67(9) . . ?
Cl02 Zn01 Cl05 105.67(9) 8 . ?
Cl03 Zn01 Cl05 106.78(16) . . ?
Cl02 Cd01 Cl02 118.56(14) 8 . ?
Cl02 Cd01 Cl03 109.70(8) 8 . ?
Cl02 Cd01 Cl03 109.70(8) . . ?
Cl02 Cd01 Cl05 105.67(9) 8 . ?
Cl02 Cd01 Cl05 105.67(9) . . ?
Cl03 Cd01 Cl05 106.78(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C007 C009 C00E -179.2(10) 8_565 . . . ?
N1 C007 C009 C00E 0.1(16) . . . . ?
N1 C007 C009 C00E 179.2(10) . . . 8_565 ?
N1 C007 C009 C00E -0.1(16) 8_565 . . 8_565 ?
C007 N1 C00H C00G 1.1(17) . . . . ?
C007 C009 C00E N2 -179.7(9) . . . . ?
C00D N2 C00E C009 0.0(15) . . . . ?
C00E N2 C00D N2 -1.1(19) . . . 8_565 ?
C00E C009 C00E N2 1.1(17) 8_565 . . . ?
C00H N1 C007 N1 -0.8(17) . . . 8_565 ?
C00H N1 C007 C009 179.8(10) . . . . ?
C00H C00G C00H N1 -1(2) 8_565 . . . ?

_olex2_date_sample_data_collection 2022-12-12
_olex2_date_sample_submission    2022-12-11
_olex2_exptl_crystal_mounting_method 
;
Duel Thichness MiTiGen
;
_olex2_submission_original_sample_id 23-CdZnCl-8
_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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_23
_audit_block_doi                 10.5517/ccdc.csd.cc2h1dkj
_database_code_depnum_ccdc_archive 'CCDC 2295257'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4tc00456f 2024
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
211810005@fzu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        23-CdCl
_chemical_formula_moiety         'C10 H10 N2, Cd Cl4'
_chemical_formula_sum            'C10 H10 Cd Cl4 N2'
_chemical_formula_weight         412.40
_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 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.5216(2)
_cell_length_b                   14.5647(3)
_cell_length_c                   26.7886(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2934.69(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10209
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.0080
_cell_measurement_theta_min      1.5180
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_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    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       'Slow evaporation from HCl'
_exptl_crystal_recrystallization_method 'Slow evaporation from HCl'
_exptl_crystal_size_max          0.0275
_exptl_crystal_size_mid          0.0275
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19755
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         1.520
_diffrn_ambient_temperature      293
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          Pbca
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2554
_reflns_number_total             3110
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+1.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          'Olex 2'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), N1(H1A),
 N2(H2A)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.3269(4) 0.61967(17) 0.51665(9) 0.0504(7) Uani 1 1 d . . . . .
H1 H 0.362822 0.678408 0.507498 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2768(4) 0.55806(19) 0.48111(10) 0.0562(8) Uani 1 1 d . . . . .
H2 H 0.276898 0.574378 0.447549 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2261(4) 0.4715(2) 0.49557(10) 0.0572(8) Uani 1 1 d . . . . .
H3 H 0.193489 0.428354 0.471663 0.069 Uiso 1 1 calc R U . . .
C4 C 0.2236(3) 0.44828(17) 0.54564(10) 0.0488(7) Uani 1 1 d . . . . .
H4 H 0.188603 0.389741 0.555438 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2727(3) 0.51187(16) 0.58080(8) 0.0358(5) Uani 1 1 d . . . . .
C6 C 0.2696(3) 0.49573(16) 0.63504(8) 0.0338(5) Uani 1 1 d . . . . .
C7 C 0.2096(3) 0.56136(15) 0.66892(9) 0.0413(6) Uani 1 1 d . . . . .
H7 H 0.170808 0.618246 0.657513 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2076(4) 0.54212(17) 0.71945(10) 0.0476(6) Uani 1 1 d . . . . .
H8 H 0.166901 0.585624 0.742152 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2658(3) 0.45879(17) 0.73559(10) 0.0501(7) Uani 1 1 d . . . . .
H9 H 0.265496 0.444754 0.769460 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3272(3) 0.41261(16) 0.65340(9) 0.0389(5) Uani 1 1 d . . . . .
H10 H 0.368416 0.367513 0.631725 0.047 Uiso 1 1 calc R U . . .
N1 N 0.3243(3) 0.59537(13) 0.56471(7) 0.0415(5) Uani 1 1 d . . . . .
H1A H 0.357372 0.635131 0.586552 0.050 Uiso 1 1 calc R U . . .
N2 N 0.3235(3) 0.39721(13) 0.70221(7) 0.0470(5) Uani 1 1 d . . . . .
H2A H 0.360109 0.344891 0.712966 0.056 Uiso 1 1 calc R U . . .
Cd1 Cd 0.76582(2) 0.69521(2) 0.64201(2) 0.04193(8) Uani 1 1 d . . . . .
Cl1 Cl 0.47764(9) 0.76402(5) 0.62125(3) 0.0627(2) Uani 1 1 d . . . . .
Cl2 Cl 0.97945(9) 0.73440(4) 0.57547(2) 0.04939(16) Uani 1 1 d . . . . .
Cl3 Cl 0.72707(10) 0.52852(5) 0.64120(2) 0.05395(19) Uani 1 1 d . . . . .
Cl4 Cl 0.89433(9) 0.74282(4) 0.72219(2) 0.04737(16) 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
C1 H1 0.9300 . ?
C1 C2 1.361(4) . ?
C1 N1 1.335(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(3) . ?
C5 C6 1.472(3) . ?
C5 N1 1.347(3) . ?
C6 C7 1.393(3) . ?
C6 C10 1.377(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(4) . ?
C9 H9 0.9300 . ?
C9 N2 1.339(3) . ?
C10 H10 0.9300 . ?
C10 N2 1.327(3) . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?
Cd1 Cl1 2.4519(7) . ?
Cd1 Cl2 2.4668(7) . ?
Cd1 Cl3 2.4454(7) . ?
Cd1 Cl4 2.4552(6) . ?

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
C2 C1 H1 120.2 . . ?
N1 C1 H1 120.2 . . ?
N1 C1 C2 119.7(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 124.4(2) . . ?
N1 C5 C4 117.9(2) . . ?
N1 C5 C6 117.7(2) . . ?
C7 C6 C5 122.6(2) . . ?
C10 C6 C5 119.2(2) . . ?
C10 C6 C7 118.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.3 . . ?
N2 C9 C8 119.3(2) . . ?
N2 C9 H9 120.3 . . ?
C6 C10 H10 120.2 . . ?
N2 C10 C6 119.6(2) . . ?
N2 C10 H10 120.2 . . ?
C1 N1 C5 123.5(2) . . ?
C1 N1 H1A 118.2 . . ?
C5 N1 H1A 118.2 . . ?
C9 N2 H2A 118.3 . . ?
C10 N2 C9 123.5(2) . . ?
C10 N2 H2A 118.3 . . ?
Cl1 Cd1 Cl2 108.51(3) . . ?
Cl1 Cd1 Cl4 115.54(2) . . ?
Cl3 Cd1 Cl1 107.36(3) . . ?
Cl3 Cd1 Cl2 107.51(2) . . ?
Cl3 Cd1 Cl4 109.58(2) . . ?
Cl4 Cd1 Cl2 108.08(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl2 0.93 2.71 3.453(3) 137.9 4_466 yes
C2 H2 Cl3 0.93 2.81 3.511(3) 133.0 5_666 yes
C3 H3 Cl2 0.93 2.98 3.873(3) 160.5 5_666 yes
C4 H4 Cl1 0.93 2.83 3.687(3) 153.3 8_655 yes
C7 H7 Cl2 0.93 3.12 3.952(3) 149.1 1_455 yes
C7 H7 Cl4 0.93 3.26 3.827(2) 121.4 1_455 yes
C8 H8 Cl4 0.93 3.12 3.755(3) 127.2 1_455 yes
C8 H8 Cl4 0.93 3.01 3.600(3) 122.6 6_557 yes
C9 H9 Cl3 0.93 2.70 3.466(3) 139.9 6_557 yes
C10 H10 Cl2 0.93 2.71 3.635(3) 173.6 8_755 yes
N1 H1A Cl1 0.86 2.28 3.108(2) 161.0 . yes
N2 H2A Cl4 0.86 2.38 3.138(2) 146.7 8_755 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C1 N1 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C4 C5 C6 C7 -138.3(3) . . . . ?
C4 C5 C6 C10 41.4(3) . . . . ?
C4 C5 N1 C1 1.3(4) . . . . ?
C5 C6 C7 C8 179.2(2) . . . . ?
C5 C6 C10 N2 -179.5(2) . . . . ?
C6 C5 N1 C1 -177.6(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C10 N2 C9 0.1(4) . . . . ?
C7 C6 C10 N2 0.2(4) . . . . ?
C7 C8 C9 N2 -0.1(4) . . . . ?
C8 C9 N2 C10 -0.1(4) . . . . ?
C10 C6 C7 C8 -0.5(4) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
N1 C5 C6 C7 40.5(3) . . . . ?
N1 C5 C6 C10 -139.8(2) . . . . ?

_olex2_date_sample_data_collection 2022-08-07
_olex2_date_sample_submission    2022-08-05
_olex2_exptl_crystal_mounting_method 'Duel Thickness MiTiGen'
_olex2_submission_original_sample_id 23-CdCl
_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_23-cdzn5_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2h3zf1
_database_code_depnum_ccdc_archive 'CCDC 2297733'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4tc00456f 2024
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
211810005@fzu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        23-CdZnCl-5
_chemical_formula_moiety         'Cd0.477 Cl4 Zn0.523, C8 H10 N4'
_chemical_formula_sum            'C8 H10 Cd0.48 Cl4 N4 Zn0.52'
_chemical_formula_weight         391.83
_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 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.3487(4)
_cell_length_b                   8.7829(3)
_cell_length_c                   12.5239(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1358.31(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7526
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6880
_cell_measurement_theta_min      2.3070
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             770
_exptl_crystal_preparation       'Slow evapor ation from HCl'
_exptl_crystal_recrystallization_method 'Slow evapor ation from HCl'
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.057
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      293
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  99.00   0.50   14.81    --    9.30  45.00  36.00  238
  2  ω    -80.00  39.00   0.50   14.81    --    9.30 -45.00-113.00  238
  3  ω    -38.00  55.00   0.50   14.81    --   -9.50  45.00  36.00  186
  4  ω    -40.00 -15.00   0.50   14.81    --   -9.50 -45.00-113.00   50
  5  ω    -80.00  34.00   0.50   14.81    --    9.30 -57.00  90.00  228
  6  ω    -98.00 -12.00   0.50   14.81    --   -9.50 -77.00-180.00  172
;
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0362970000
_diffrn_orient_matrix_UB_12      0.0007101000
_diffrn_orient_matrix_UB_13      0.0514321000
_diffrn_orient_matrix_UB_21      -0.0286054000
_diffrn_orient_matrix_UB_22      0.0521314000
_diffrn_orient_matrix_UB_23      0.0094378000
_diffrn_orient_matrix_UB_31      -0.0661753000
_diffrn_orient_matrix_UB_32      -0.0220465000
_diffrn_orient_matrix_UB_33      0.0239181000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_special_details          Pnma
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1275
_reflns_number_total             1514
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.587
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+34.4267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2194
_refine_special_details          'Olex 2'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 Zn01-Cl2 \\sim Cd1-Cl2
 with sigma of 0.02
 Zn01-Cl1 \\sim Cd1-Cl1
 with sigma of 0.02
 Zn01-Cl3 \\sim Cd1-Cl3
 with sigma of 0.02
3. Others
 Sof(Cd1)=0.5*(1-FVAR(2))
 Sof(Zn01)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), N2(H2a), C6(H6), N1(H1), C1(H1a)
;
_atom_sites_solution_hydrogens   geom
_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
Zn01 Zn 0.8006(6) 0.250000 0.7893(6) 0.028(5) Uani 0.52(3) 2 d DS T P A 1
Cl2 Cl 0.7374(3) 0.4788(4) 0.8585(3) 0.0552(10) Uani 1 1 d D . . . .
Cl1 Cl 0.7831(4) 0.250000 0.6015(4) 0.0507(12) Uani 1 2 d DS T P . .
Cl3 Cl 0.9893(4) 0.250000 0.8255(5) 0.0684(16) Uani 1 2 d DS T P . .
C3 C 0.7971(13) 0.750000 0.6118(11) 0.031(3) Uani 1 2 d S T P . .
C5 C 0.5091(8) 0.6176(14) 0.6126(9) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.470832 0.526405 0.614211 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6780(12) 0.750000 0.6114(12) 0.032(3) Uani 1 2 d S T P . .
C2 C 0.8534(8) 0.6170(12) 0.6126(9) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.815884 0.525194 0.612560 0.044 Uiso 1 1 calc R U . . .
N2 N 0.6190(9) 0.6142(13) 0.6124(8) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.652348 0.528260 0.612916 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4543(13) 0.750000 0.6104(14) 0.050(5) Uani 1 2 d S T P . .
H6 H 0.379044 0.749998 0.607513 0.060 Uiso 1 2 calc R U P . .
N1 N 0.9649(11) 0.616(2) 0.6136(11) 0.091(5) Uani 1 1 d . . . . .
H1 H 0.998780 0.530197 0.613704 0.110 Uiso 1 1 calc R U . . .
C1 C 1.0228(16) 0.750000 0.6145(16) 0.066(7) Uani 1 2 d S T P . .
H1A H 1.098106 0.750002 0.615556 0.079 Uiso 1 2 calc R U P . .
Cd1 Cd 0.7994(7) 0.250000 0.7889(7) 0.056(6) Uani 0.48(3) 2 d DS T P A 2


_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
Zn01 Cl2 2.324(5) . ?
Zn01 Cl2 2.324(5) 7_565 ?
Zn01 Cl1 2.361(9) . ?
Zn01 Cl3 2.375(9) . ?
Cl2 Cd1 2.321(5) . ?
Cl1 Cd1 2.356(9) . ?
Cl3 Cd1 2.389(10) . ?
C3 C4 1.47(2) . ?
C3 C2 1.359(13) 7_575 ?
C3 C2 1.359(13) . ?
C5 H5 0.9300 . ?
C5 N2 1.357(14) . ?
C5 C6 1.346(14) . ?
C4 N2 1.398(13) 7_575 ?
C4 N2 1.398(13) . ?
C2 H2 0.9300 . ?
C2 N1 1.377(16) . ?
N2 H2A 0.8600 . ?
C6 H6 0.9300 . ?
N1 H1 0.8600 . ?
N1 C1 1.379(19) . ?
C1 H1A 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
Cl2 Zn01 Cl2 119.7(4) . 7_565 ?
Cl2 Zn01 Cl1 109.9(2) . . ?
Cl2 Zn01 Cl1 109.9(2) 7_565 . ?
Cl2 Zn01 Cl3 105.0(2) . . ?
Cl2 Zn01 Cl3 105.0(2) 7_565 . ?
Cl1 Zn01 Cl3 106.3(4) . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 C4 120.7(7) 7_575 . ?
C2 C3 C2 118.5(14) 7_575 . ?
N2 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 N2 121.4(12) . . ?
N2 C4 C3 121.4(7) 7_575 . ?
N2 C4 C3 121.4(7) . . ?
N2 C4 N2 117.1(13) . 7_575 ?
C3 C2 H2 119.4 . . ?
C3 C2 N1 121.2(13) . . ?
N1 C2 H2 119.4 . . ?
C5 N2 C4 120.2(11) . . ?
C5 N2 H2A 119.9 . . ?
C4 N2 H2A 119.9 . . ?
C5 C6 C5 119.6(15) . 7_575 ?
C5 C6 H6 120.2 . . ?
C5 C6 H6 120.2 7_575 . ?
C2 N1 H1 119.6 . . ?
C2 N1 C1 120.8(15) . . ?
C1 N1 H1 119.6 . . ?
N1 C1 N1 117.5(18) . 7_575 ?
N1 C1 H1A 121.2 . . ?
N1 C1 H1A 121.2 7_575 . ?
Cl2 Cd1 Cl2 120.0(4) . 7_565 ?
Cl2 Cd1 Cl1 110.2(2) . . ?
Cl2 Cd1 Cl1 110.2(2) 7_565 . ?
Cl2 Cd1 Cl3 104.6(2) . . ?
Cl2 Cd1 Cl3 104.6(2) 7_565 . ?
Cl1 Cd1 Cl3 106.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 N2 C5 179.7(12) . . . . ?
C3 C2 N1 C1 0(2) . . . . ?
C4 C3 C2 N1 -179.6(13) . . . . ?
C2 C3 C4 N2 0(2) . . . . ?
C2 C3 C4 N2 -178.9(12) 7_575 . . . ?
C2 C3 C4 N2 0(2) 7_575 . . 7_575 ?
C2 C3 C4 N2 178.9(12) . . . 7_575 ?
C2 C3 C2 N1 0(2) 7_575 . . . ?
C2 N1 C1 N1 0(3) . . . 7_575 ?
N2 C5 C6 C5 -3(3) . . . 7_575 ?
N2 C4 N2 C5 1(2) 7_575 . . . ?
C6 C5 N2 C4 1(2) . . . . ?


_olex2_date_sample_data_collection 2022-12-12
_olex2_date_sample_submission    2022-12-10
_olex2_exptl_crystal_mounting_method 'Duel Thickness MiTiGen '
_olex2_submission_original_sample_id 23-CdZnCl-5
_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.685
