Use of the 2,3-bis(diphenylphosphino)-<i>N</i>-phenylmaleimide ligand as a redox [Fe<sub>4</sub>S<sub>4</sub>] cubane surrogate in di-iron complexes related to [FeFe]-hydrogenases: influence of the dithiolate bridge on the redox behaviour.
Mele, Andrea; Arrigoni, Federica; Elleouet, Catherine; Pétillon, François Y; Schollhammer, Philippe; Zampella, Giuseppe; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15188–15196; doi:10.1039/d5dt01543j

data_7719451
_publ_section_title
;
 Use of the 2,3-bis(diphenylphosphino)-<i>N</i>-phenylmaleimide ligand as
 a redox [Fe<sub>4</sub>S<sub>4</sub>] cubane surrogate in di-iron
 complexes related to [FeFe]-hydrogenases: influence of the dithiolate
 bridge on the redox behaviour.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15188
_journal_page_last               15196
_journal_paper_doi               10.1039/d5dt01543j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
;
        2(C47 H36 Fe2 N2 O6 P2 S2), 5(C7 H8)
;
_chemical_formula_sum            'C129 H112 Fe4 N4 O12 P4 S4'
_chemical_formula_weight         2385.74
_chemical_properties_physical    Air-sensitive,Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-15T16:13:39-00:00
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_audit_update_record
;
2025-05-16 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                100.050(6)
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_cell_angle_gamma                101.838(7)
_cell_formula_units_Z            1
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_cell_length_c                   24.0003(17)
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_cell_measurement_temperature    170(2)
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_cell_measurement_theta_min      3.589
_cell_volume                     2863.5(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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_computing_molecular_graphics
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        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
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        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0032706
_diffrn_orient_matrix_UB_12      0.0562507
_diffrn_orient_matrix_UB_13      -0.0088857
_diffrn_orient_matrix_UB_21      0.0286251
_diffrn_orient_matrix_UB_22      0.0338923
_diffrn_orient_matrix_UB_23      0.0282969
_diffrn_orient_matrix_UB_31      0.0593544
_diffrn_orient_matrix_UB_32      0.0041605
_diffrn_orient_matrix_UB_33      -0.0075226
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.2354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21305
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       'flat needle // [1 0 0], (0 0 1)'
_exptl_crystal_F_000             1238
_exptl_crystal_recrystallization_method
;
from solution in toluene, by slow evaporation of solvent
;
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2132
_reflns_Friedel_coverage         0
_reflns_number_gt                4492
_reflns_number_total             10104
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d5dt01543j2.cif
_cod_data_source_block           am161-b_170k
_cod_depositor_comments
'Adding full bibliography for 7719450--7719451.cif.'
_cod_database_code               7719451
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.980