The influence of a S-to-S bridge in diiron dithiolate models on the oxidation reaction: a mimic of the Hairox state of [FeFe]-hydrogenases
Dehua Zheng; Mei Wang; Lin Chen; Ning Wang; Minglun Cheng; Licheng Sun; Chem.Commun. 50 (2014) 9255–; doi:10.1039/C4cc03583F

data_7115451
_publ_section_title
;
 The influence of a S-to-S bridge in diiron dithiolate models on the
 oxidation reaction: a mimic of the Hairox state of [FeFe]-hydrogenases
;
_journal_name_full               Chem.Commun.
_journal_page_first              9255
_journal_paper_doi               10.1039/C4cc03583F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C15 H24 Fe2 O5 P2 S2'
_chemical_formula_weight         522.10
_chemical_name_systematic
;
?
;
_space_group_IT_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_method           SHELXL-97
_cell_angle_alpha                92.450(6)
_cell_angle_beta                 92.727(6)
_cell_angle_gamma                95.945(6)
_cell_formula_units_Z            4
_cell_length_a                   10.158(4)
_cell_length_b                   12.393(5)
_cell_length_c                   17.576(6)
_cell_measurement_temperature    273(2)
_cell_volume                     2195.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10766
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                3801
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03583f2.cif
_cod_data_source_block           ok
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115451