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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b2
_database_code_depnum_ccdc_archive 'CCDC 2502909'
loop_
_audit_author_name
_audit_author_address
'Mohamed Saber Lassoued'
;Xian Jiaotong University 
China
;
_audit_update_record             
;
2025-11-14 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 H4 Cl2 Fe N2'
_chemical_formula_sum            'C4 H4 Cl2 Fe N2'
_chemical_formula_weight         206.84
_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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z'
4 '-x, y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z'
9 '-x, -y, -z'
10 'x, y, -z'
11 '-x, y, z'
12 'x, -y, z'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y+1/2, -z'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y+1/2, z'

_cell_length_a                   12.015(3)
_cell_length_b                   7.2065(14)
_cell_length_c                   3.5729(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     309.36(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    410
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      5.83
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            781
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         5.83
_diffrn_ambient_temperature      303.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                162
_reflns_number_total             169
_reflns_threshold_expression     >2sigma(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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5000 0.5000 -0.5000 0.0275(12) Uani 1 d . . 8 S T P
Cl1 Cl 0.3558(3) 0.5000 0.0000 0.0208(11) Uani 1 d . . 4 S T P
N1 N 0.5000 0.8073(16) -0.5000 0.017(3) Uani 1 d . . 4 S T P
C1 C 0.5942(8) 0.9043(16) -0.5000 0.030(3) Uani 1 d . . 2 S T P
H1 H 0.6610 0.8412 -0.5000 0.036 Uiso 1 d . . 2 RS T P

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0305(19) 0.021(2) 0.0309(19) 0.000 0.000 0.000
Cl1 0.0231(18) 0.018(2) 0.0216(17) 0.000 0.000 0.000
N1 0.023(5) 0.007(7) 0.022(6) 0.000 0.000 0.000
C1 0.023(5) 0.012(6) 0.054(7) 0.000 0.000 0.007(4)

_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
Fe1 Cl1 2.489(2) 1_554 ?
Fe1 Cl1 2.489(2) . ?
Fe1 Cl1 2.489(2) 9_665 ?
Fe1 Cl1 2.489(2) 9_664 ?
Fe1 N1 2.214(12) 9_664 ?
Fe1 N1 2.214(12) . ?
Cl1 Fe1 2.489(2) 1_556 ?
N1 C1 1.331(12) 11_655 ?
N1 C1 1.331(12) . ?
C1 C1 1.38(2) 3_574 ?
C1 H1 0.9217 . ?

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 Fe1 Cl1 180.0 1_554 9_665 ?
Cl1 Fe1 Cl1 88.26(11) 9_665 . ?
Cl1 Fe1 Cl1 91.74(11) 1_554 . ?
Cl1 Fe1 Cl1 88.26(11) 1_554 9_664 ?
Cl1 Fe1 Cl1 180.0 . 9_664 ?
Cl1 Fe1 Cl1 91.74(11) 9_665 9_664 ?
N1 Fe1 Cl1 90.0 9_664 9_665 ?
N1 Fe1 Cl1 90.0 . 1_554 ?
N1 Fe1 Cl1 90.0 . 9_664 ?
N1 Fe1 Cl1 90.0 . 9_665 ?
N1 Fe1 Cl1 90.0 9_664 1_554 ?
N1 Fe1 Cl1 90.0 9_664 . ?
N1 Fe1 Cl1 90.0 . . ?
N1 Fe1 Cl1 90.0 9_664 9_664 ?
N1 Fe1 N1 180.000(1) 9_664 . ?
Fe1 Cl1 Fe1 91.74(11) 1_556 . ?
C1 N1 Fe1 121.7(6) 11_655 . ?
C1 N1 Fe1 121.7(6) . . ?
C1 N1 C1 116.6(13) . 11_655 ?
N1 C1 C1 121.7(6) . 3_574 ?
N1 C1 H1 118.7 . . ?
C1 C1 H1 119.6 3_574 . ?

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
Fe1 N1 C1 C1 180.0 . . . 3_574 ?
Cl1 Fe1 Cl1 Fe1 0.0 9_665 . . 1_556 ?
Cl1 Fe1 Cl1 Fe1 180.0 1_554 . . 1_556 ?
Cl1 Fe1 Cl1 Fe1 10(100) 9_664 . . 1_556 ?
Cl1 Fe1 N1 C1 45.87(5) 1_554 . . 11_655 ?
Cl1 Fe1 N1 C1 -45.87(5) 9_664 . . . ?
Cl1 Fe1 N1 C1 -45.87(5) . . . 11_655 ?
Cl1 Fe1 N1 C1 -134.13(5) 9_665 . . 11_655 ?
Cl1 Fe1 N1 C1 45.87(5) 9_665 . . . ?
Cl1 Fe1 N1 C1 -134.13(5) 1_554 . . . ?
Cl1 Fe1 N1 C1 134.13(5) 9_664 . . 11_655 ?
Cl1 Fe1 N1 C1 134.13(5) . . . . ?
N1 Fe1 Cl1 Fe1 90.0 9_664 . . 1_556 ?
N1 Fe1 Cl1 Fe1 -90.0 . . . 1_556 ?
N1 Fe1 N1 C1 0.0 9_664 . . . ?
N1 Fe1 N1 C1 180.0 9_664 . . 11_655 ?
C1 N1 C1 C1 0.0 11_655 . . 3_574 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT341_b2                  
;
PROBLEM: Low Bond Precision on C-C Bonds ................ 0.016 Ang.
RESPONSE: This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;

_vrf_PLAT430_b2                  
;
PROBLEM: Short Inter D...A Contact N1...N1 . 2.78 Ang.  
[symmetry code: x, 2-y, -1-z]
RESPONSE: This contact represents a normal intermolecular 
pyrazine...pyrazine packing interaction that is chemically 
reasonable and expected in the crystal structure.
;
