A Stable Narrow-Bandgap 2D Iron–Pyrazine Framework Exhibiting High Photoconductivity and Spin–Charge Coupling
Lassoued, Mohamed Saber; Huang, Xue-Qi; Hussain, Abid; Zheng, Yan-Zhen; Chemical Communications  (2026) –; doi:10.1039/D5CC06087G

data_7135320
_publ_section_title
;
 A Stable Narrow-Bandgap 2D Iron--Pyrazine Framework Exhibiting High
 Photoconductivity and Spin--Charge Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06087G
_journal_year                    2026
_chemical_formula_moiety         'C4 H4 Cl2 Fe N2'
_chemical_formula_sum            'C4 H4 Cl2 Fe N2'
_chemical_formula_weight         206.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-11-14 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.015(3)
_cell_length_b                   7.2065(14)
_cell_length_c                   3.5729(8)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      5.83
_cell_volume                     309.36(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      303.15
_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       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.220
_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
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.177
_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_restrained_S_all      1.415
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0598
_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/[\s^2^(Fo^2^)+(0.0000P)^2^+8.0219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                162
_reflns_number_total             169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc06087g2.cif
_cod_data_source_block           b2
_cod_database_code               7135320
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'