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_7134743
_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         'C48 H34 Fe2 N8 S4, Cl O5, Cl O4, C H4 O, C O'
_chemical_formula_sum            'C50 H38 Cl2 Fe2 N8 O11 S4'
_chemical_formula_weight         1237.72
_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_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                84.209(3)
_cell_angle_beta                 86.646(3)
_cell_angle_gamma                85.619(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0102(7)
_cell_length_b                   11.9133(9)
_cell_length_c                   25.039(2)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.46
_cell_volume                     2662.7(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            111428
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.259
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blackish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+7.1033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9685
_reflns_number_total             10729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02306h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7134742--7134743.cif.'
_cod_database_code               7134743
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.701
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C7(H7), C23(H23), C3(H3), C12(H12), C20(H20), C48(H48), C13(H13),
 C9(H9), C40(H40), C49(H49), C22(H22), C30(H30), C21(H21), C16(H16), C47(H47),
 C36(H36), C6(H6), C45(H45), C15(H15), C39(H39), C14(H14), C10(H10), C2(H2),
 C33(H33), C1(H1), C35(H35), C27(H27), C34(H34), C25(H25), C26(H26), C46(H46),
 C38(H38), C37(H37)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
3.c Idealised tetrahedral OH refined as rotating group:
 O49(H49A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29690
_shelx_hkl_checksum              770
_shelx_fab_checksum              8159
_olex2_submission_special_instructions 'No special instructions were received'