# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2363842'
loop_
_audit_author_name
_audit_author_address
'cheng chen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        FeCl2(pyrazine)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H8 Cl2 Fe N4'
_chemical_formula_sum            'C8 H8 Cl2 Fe N4'
_chemical_formula_weight         286.93

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   10.2066(4)
_cell_length_b                   10.5575(4)
_cell_length_c                   10.2661(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1106.24(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1803
_cell_measurement_theta_min      7.42
_cell_measurement_theta_max      67.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   0.4217
_exptl_transmission_factor_max   0.7530
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    15.149
_shelx_estimated_absorpt_T_min   0.152
_shelx_estimated_absorpt_T_max   0.195
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3858
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         7.419
_diffrn_reflns_theta_max         68.076
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             513
_reflns_number_gt                456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+0.9347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         513
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.500000 0.250000 0.250000 0.0194(4) Uani 1 4 d S T P . .
N1 N 0.6544(3) 0.25112(17) 0.4028(3) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.7584(3) 0.1737(3) 0.3970(3) 0.0316(7) Uani 1 1 d . . . . .
H1 H 0.767219 0.118168 0.324638 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.500000 0.47776(10) 0.250000 0.0262(5) Uani 1 2 d S T P . .
C2 C 0.6477(3) 0.3277(3) 0.5074(3) 0.0324(7) Uani 1 1 d . . . . .
H2 H 0.575810 0.384330 0.515258 0.039 Uiso 1 1 calc R U . . .


_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 N1 2.223(3) . ?
Fe1 N1 2.223(3) 3_655 ?
Fe1 N1 2.223(3) 8_455 ?
Fe1 N1 2.223(3) 6 ?
Fe1 Cl1 2.4046(11) 6 ?
Fe1 Cl1 2.4046(11) . ?
N1 C1 1.341(4) . ?
N1 C2 1.346(4) . ?
C1 C2 1.373(4) 13_656 ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?

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
N1 Fe1 N1 179.39(9) . 3_655 ?
N1 Fe1 N1 89.73(14) . 8_455 ?
N1 Fe1 N1 90.28(14) 3_655 8_455 ?
N1 Fe1 N1 90.27(14) . 6 ?
N1 Fe1 N1 89.73(14) 3_655 6 ?
N1 Fe1 N1 179.39(9) 8_455 6 ?
N1 Fe1 Cl1 90.31(5) . 6 ?
N1 Fe1 Cl1 90.31(5) 3_655 6 ?
N1 Fe1 Cl1 89.69(5) 8_455 6 ?
N1 Fe1 Cl1 89.69(5) 6 6 ?
N1 Fe1 Cl1 89.69(5) . . ?
N1 Fe1 Cl1 89.69(5) 3_655 . ?
N1 Fe1 Cl1 90.31(5) 8_455 . ?
N1 Fe1 Cl1 90.31(5) 6 . ?
Cl1 Fe1 Cl1 180.0 6 . ?
C1 N1 C2 116.2(3) . . ?
C1 N1 Fe1 121.75(19) . . ?
C2 N1 Fe1 122.0(2) . . ?
N1 C1 C2 121.8(3) . 13_656 ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 13_656 . ?
N1 C2 C1 122.0(3) . 13_656 ?
N1 C2 H2 119.0 . . ?
C1 C2 H2 119.0 13_656 . ?

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
C2 N1 C1 C2 0.2(5) . . . 13_656 ?
Fe1 N1 C1 C2 -178.6(2) . . . 13_656 ?
C1 N1 C2 C1 -0.2(5) . . . 13_656 ?
Fe1 N1 C2 C1 178.6(2) . . . 13_656 ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.110



_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
