(I,0) Mixed-Valence State of a Diiron Complex with Pertinence to the [FeFe]-Hydrogenase Active Site: An IR, EPR, and Computational Study
Pradyumna S. Singh; Hans Christian Rudbeck; Ping Huang; Salah Ezzaher; Lars Eriksson; Matthias Stein; Sascha Ott; Reiner Lomoth; Inorganic Chemistry 48 (2009) 10883–10885; doi:10.1021/ic9016454

data_4303726
_publ_section_title
;
(I,0) Mixed-Valence State of a Diiron Complex with Pertinence to the
[FeFe]-Hydrogenase Active Site: An IR, EPR, and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10883
_journal_page_last               10885
_journal_paper_doi               10.1021/ic9016454
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H8 Fe2 N0 O6 P0 S2'
_chemical_formula_weight         496.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.7502(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5962(3)
_cell_length_b                   6.58320(10)
_cell_length_c                   17.7848(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1942.93(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25964
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.740
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                2472
_reflns_number_total             3967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9016454_si_001.cif
_cod_data_source_block           r
_cod_database_code               4303726