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_7115453
_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            'C48 H39 B Cl2 F24 Fe2 O6 P2 S2'
_chemical_formula_weight         1487.26
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.440(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6932(8)
_cell_length_b                   18.5417(14)
_cell_length_c                   25.8275(18)
_cell_measurement_temperature    296(2)
_cell_volume                     6076.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23223
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.57
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         10260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+16.2642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2701
_reflns_number_gt                5557
_reflns_number_total             10260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03583f2.cif
_cod_data_source_block           ok_1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7115453