Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction
Weiming Gao; Jesper Ekström; Jianhui Liu; Changneng Chen; Lars Eriksson; Linhong Weng; Björn Åkermark; Licheng Sun; Inorganic Chemistry 46 (2007) 1981–1991; doi:10.1021/ic0610278

data_4306883
_publ_section_title
;
Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as
Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1981
_journal_page_last               1991
_journal_paper_doi               10.1021/ic0610278
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C35 H33 Fe2 N O5 P2 S2'
_chemical_formula_weight         785.38
_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                 98.4480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6388(3)
_cell_length_b                   10.6390(3)
_cell_length_c                   29.4414(7)
_cell_measurement_temperature    273(2)
_cell_volume                     3606.03(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42157
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.050
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+3.4849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                5151
_reflns_number_total             7041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0610278si20061025_094948.cif
_cod_data_source_block           gwm
_cod_database_code               4306883