Nuclearity effect on water oxidation: a comparative study of dinuclear and mononuclear iron complexes.
Yan, Rong; Li, Zi-Han; Luo, Qian-Cheng; Sun, Na-Na; Ho, Johnny C.; Zheng, Yan-Zhen; Chemical communications (Cambridge, England) 61 (2025) 11601–11604; doi:10.1039/d5cc02306h

data_7134742
_publ_section_title
;
 Nuclearity effect on water oxidation: a comparative study of dinuclear
 and mononuclear iron complexes.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11601
_journal_page_last               11604
_journal_paper_doi               10.1039/d5cc02306h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H18 Fe N4 S2'
_chemical_formula_sum            'C24 H18 Fe N4 S2'
_chemical_formula_weight         482.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.582(8)
_cell_length_b                   7.927(3)
_cell_length_c                   11.326(4)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.494
_cell_volume                     2117.2(13)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.524
_diffrn_reflns_theta_min         1.727
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0546 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8913.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0271P)^2^+0.2745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3770
_reflns_number_total             3914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02306h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7134742--7134743.cif.'
_cod_original_cell_volume        2117.3(13)
_cod_database_code               7134742
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.624
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C11(H11), C5(H5), C4(H4), C15(H15), C24(H24), C19(H19),
 C17(H17), C16(H16), C12(H12), C2(H2), C23(H23), C10(H10), C3(H3), C9(H9),
 C22(H22), C21(H21)
;
_shelx_res_checksum              50549
_shelx_hkl_checksum              9480
_olex2_submission_special_instructions 'No special instructions were received'