Mechanistic insights into multimetal synergistic and electronic effects in a hexanuclear iron catalyst with a [Fe<sub>3</sub>(μ<sub>3</sub>-O)(μ<sub>2</sub>-OH)]<sub>2</sub> core for enhanced water oxidation.
Shen, Zhi-Kai; Li, Kang; Li, Zi-Jian; Yuan, Yong-Jun; Guan, Jie; Zou, Zhigang; Yu, Zhen-Tao; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17536–17546; doi:10.1039/d4dt02749c

data_7717212
_publ_section_title
;
 Mechanistic insights into multimetal synergistic and electronic effects
 in a hexanuclear iron catalyst with a
 [Fe<sub>3</sub>(&#x3bc;<sub>3</sub>-O)(&#x3bc;<sub>2</sub>-OH)]<sub>2</sub>
 core for enhanced water oxidation.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17536
_journal_page_last               17546
_journal_paper_doi               10.1039/d4dt02749c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H68 Fe6 N4 O26'
_chemical_formula_sum            'C48 H68 Fe6 N4 O26'
_chemical_formula_weight         1452.16
_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-2014/7
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                86.546(5)
_cell_angle_beta                 72.856(5)
_cell_angle_gamma                68.309(5)
_cell_formula_units_Z            1
_cell_length_a                   11.422(5)
_cell_length_b                   11.621(5)
_cell_length_c                   12.693(5)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8240
_cell_measurement_theta_min      3.7020
_cell_volume                     1493.7(11)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8293
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.566
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+22.6606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.2268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2797
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02749c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7717212.cif.'
_cod_database_code               7717212
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              26287
_shelx_hkl_checksum              96347