# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_kg_pk_820_0983_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2380693'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Professor
India
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Cl2 N4 Zn'
_chemical_formula_sum            'C11 H10 Cl2 N4 Zn'
_chemical_formula_weight         334.50
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5445(2)
_cell_length_b                   7.6703(2)
_cell_length_c                   11.5765(3)
_cell_angle_alpha                77.4140(10)
_cell_angle_beta                 84.4980(10)
_cell_angle_gamma                83.2990(10)
_cell_volume                     647.63(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0992 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.9187. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3081
_reflns_number_total             3235
_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 (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         0.458
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.055
_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)+(0.0225P)²+0.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5A), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
;
_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 0.62070(2) 0.24308(2) 0.71178(2) 0.01657(6) Uani 1 1 d . . . . .
Cl1 Cl 0.85853(5) 0.12499(5) 0.81562(3) 0.02239(8) Uani 1 1 d . . . . .
Cl2 Cl 0.43768(5) 0.04948(5) 0.67394(4) 0.02585(9) Uani 1 1 d . . . . .
N2 N 0.75189(16) 0.30338(17) 0.52957(11) 0.0180(2) Uani 1 1 d . . . . .
N3 N 0.60616(16) 0.52776(17) 0.65715(11) 0.0175(2) Uani 1 1 d . . . . .
N4 N 0.43778(16) 0.34989(16) 0.84280(11) 0.0173(2) Uani 1 1 d . . . . .
N5 N 0.52100(18) 0.62339(18) 0.73344(13) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.76880(19) 0.4785(2) 0.48418(13) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.8618(2) 0.5382(2) 0.37564(13) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.871936 0.662483 0.345617 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9391(2) 0.4110(2) 0.31263(14) 0.0249(3) Uani 1 1 d . . . . .
H3 H 1.004742 0.447524 0.238707 0.030 Uiso 1 1 calc R . . . .
C4 C 0.9208(2) 0.2306(2) 0.35740(14) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.971787 0.142042 0.314715 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8257(2) 0.1831(2) 0.46656(14) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.812563 0.059744 0.497835 0.027 Uiso 1 1 calc R . . . .
C6 C 0.68417(19) 0.6012(2) 0.55629(13) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.685543 0.727553 0.531461 0.022 Uiso 1 1 calc R . . . .
C7 C 0.3433(2) 0.2548(2) 0.93525(14) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.349743 0.128256 0.943953 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2378(2) 0.3335(2) 1.01759(14) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.173001 0.262716 1.081788 0.029 Uiso 1 1 calc R . . . .
C9 C 0.2284(2) 0.5194(2) 1.00450(14) 0.0221(3) Uani 1 1 d . . . . .
H9 H 0.157498 0.576826 1.060446 0.027 Uiso 1 1 calc R . . . .
C10 C 0.3221(2) 0.6192(2) 0.91042(13) 0.0198(3) Uani 1 1 d . . . . .
H10 H 0.316904 0.746050 0.899582 0.024 Uiso 1 1 calc R . . . .
C11 C 0.42540(19) 0.52794(19) 0.83111(13) 0.0170(3) Uani 1 1 d . . . . .
H5 H 0.515(3) 0.745(3) 0.7140(19) 0.037(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 2.2461(4) . ?
Zn1 Cl2 2.2763(4) . ?
Zn1 N2 2.2191(12) . ?
Zn1 N3 2.1297(12) . ?
Zn1 N4 2.1800(12) . ?
N2 C1 1.3479(19) . ?
N2 C5 1.337(2) . ?
N3 N5 1.3395(18) . ?
N3 C6 1.2983(19) . ?
N4 C7 1.3491(19) . ?
N4 C11 1.3358(19) . ?
N5 C11 1.393(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.446(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.390(2) . ?
C7 C8 1.378(2) . ?
C8 C9 1.395(2) . ?
C9 C10 1.374(2) . ?
C10 C11 1.399(2) . ?

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 Cl2 117.502(16) . . ?
N2 Zn1 Cl1 100.38(3) . . ?
N2 Zn1 Cl2 95.67(3) . . ?
N3 Zn1 Cl1 113.28(3) . . ?
N3 Zn1 Cl2 129.18(4) . . ?
N3 Zn1 N2 73.07(5) . . ?
N3 Zn1 N4 73.80(5) . . ?
N4 Zn1 Cl1 102.51(3) . . ?
N4 Zn1 Cl2 96.71(3) . . ?
N4 Zn1 N2 145.09(5) . . ?
C1 N2 Zn1 115.16(10) . . ?
C5 N2 Zn1 126.27(10) . . ?
C5 N2 C1 118.36(13) . . ?
N5 N3 Zn1 116.87(9) . . ?
C6 N3 Zn1 120.18(10) . . ?
C6 N3 N5 122.89(13) . . ?
C7 N4 Zn1 126.85(10) . . ?
C11 N4 Zn1 115.32(10) . . ?
C11 N4 C7 117.78(13) . . ?
N3 N5 C11 116.32(13) . . ?
N2 C1 C2 122.61(14) . . ?
N2 C1 C6 115.43(13) . . ?
C2 C1 C6 121.96(14) . . ?
C3 C2 C1 118.01(15) . . ?
C2 C3 C4 120.04(14) . . ?
C3 C4 C5 118.03(15) . . ?
N2 C5 C4 122.94(15) . . ?
N3 C6 C1 115.78(13) . . ?
N4 C7 C8 122.82(14) . . ?
C7 C8 C9 118.46(14) . . ?
C10 C9 C8 119.76(14) . . ?
C9 C10 C11 117.80(14) . . ?
N4 C11 N5 116.66(13) . . ?
N4 C11 C10 123.37(13) . . ?
N5 C11 C10 119.97(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
