A new hexanuclear Fe(III) nanocluster: Synthesis, structure, magnetic properties, and efficient activity as a precatalyst in water oxidation
Akhtar, Muhammad Nadeem; Bikas, Rahman; AlDamen, Murad A.; Shaghaghi, Zohreh; Shahid, M.; Sokolov, Andrei; Dalton Transactions  (2022) –; doi:10.1039/D2DT01822E

data_7710809
_publ_section_title
;
 A new hexanuclear Fe(III) nanocluster: Synthesis, structure, magnetic
 properties, and efficient activity as a precatalyst in water oxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01822E
_journal_year                    2022
_chemical_formula_sum            'C48 H88 Fe6 N10 O20 S4'
_chemical_formula_weight         1588.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5565(10)
_cell_length_b                   13.6140(6)
_cell_length_c                   26.1065(14)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.23
_cell_volume                     6948.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            92301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12938
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0321P)^2^+45.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9450
_reflns_number_total             12938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01822e2.cif
_cod_data_source_block           Fe6_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710809
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              30694
_shelx_hkl_checksum              56204