Photocatalytic CO<sub>2</sub> reduction catalysed by 3d transition metal complexes bearing an S<sub>2</sub>N<sub>2</sub> ancillary ligand equipped with pyridine pendants as binding sites for Lewis acids.
Ishizuka, Tomoya; Hamaguchi, Asuka; Hayashi, Yuki; Tsukakoshi, Yuto; Kotani, Hiroaki; Kawanishi, Takuya; Kojima, Takahiko; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5319–5326; doi:10.1039/d4dt02922d

data_7718161
_publ_section_title
;
 Photocatalytic CO<sub>2</sub> reduction catalysed by 3d transition metal
 complexes bearing an S<sub>2</sub>N<sub>2</sub> ancillary ligand equipped
 with pyridine pendants as binding sites for Lewis acids.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5319
_journal_page_last               5326
_journal_paper_doi               10.1039/d4dt02922d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C18 H22 Cl2 Fe N4 O8 S2'
_chemical_formula_weight         613.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.471(2)
_cell_angle_beta                 94.895(2)
_cell_angle_gamma                90.773(2)
_cell_formula_units_Z            4
_cell_length_a                   12.063(2)
_cell_length_b                   12.378(2)
_cell_length_c                   16.823(3)
_cell_measurement_reflns_used    7975
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.17
_cell_volume                     2502.4(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14282
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.604
_diffrn_reflns_theta_min         1.215
_exptl_absorpt_coefficient_mu    1.034
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0473
_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/[\s^2^(Fo^2^)+(0.0563P)^2^+4.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9109
_reflns_number_total             10912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02922d2.cif
_cod_data_source_block           Tsuka5
_cod_depositor_comments
'Adding full bibliography for 7718159--7718161.cif.'
_cod_original_cell_volume        2502.5(8)
_cod_database_code               7718161
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              81620
_shelx_fab_checksum              9155