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_7719450
_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
;
              C41 H31 Fe2 N O6 P2 S2, C7 H8
;
_chemical_formula_sum            'C48 H39 Fe2 N O6 P2 S2'
_chemical_formula_weight         963.56
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-18T10:29:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.207(2)
_cell_angle_beta                 79.956(2)
_cell_angle_gamma                72.988(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8576(3)
_cell_length_b                   11.1524(3)
_cell_length_c                   19.2488(5)
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.995
_cell_measurement_theta_min      3.737
_cell_volume                     2192.95(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
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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)
;
_computing_molecular_graphics
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        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;
_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      0.028374
_diffrn_orient_matrix_UB_12      -0.0612598
_diffrn_orient_matrix_UB_13      -0.0156818
_diffrn_orient_matrix_UB_21      -0.0228471
_diffrn_orient_matrix_UB_22      0.0214504
_diffrn_orient_matrix_UB_23      -0.0316004
_diffrn_orient_matrix_UB_31      0.0591068
_diffrn_orient_matrix_UB_32      0.0146717
_diffrn_orient_matrix_UB_33      -0.0125233
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27368
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.56
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        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            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallelepipedic plate // (0 0 1)'
_exptl_crystal_F_000             992
_exptl_crystal_recrystallization_method
'from solution in toluene at room temperature,by slow evaporation of solvent'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.5658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                6649
_reflns_number_total             8931
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d5dt01543j2.cif
_cod_data_source_block           am73-e_170k
_cod_depositor_comments
'Adding full bibliography for 7719450--7719451.cif.'
_cod_original_cell_volume        2192.95(10)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7719450