Sulfonated Diiron Complexes as Water-Soluble Models of the [Fe-Fe]-Hydrogenase Enzyme Active Site
Michael L. Singleton; Danielle J. Crouthers; Robert P. Duttweiler; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Inorganic Chemistry 50 (2011) 5015–5026; doi:10.1021/ic200272x

data_4325210
_publ_section_title
;
 Sulfonated Diiron Complexes as Water-Soluble Models of the
 [Fe-Fe]-Hydrogenase Enzyme Active Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5015
_journal_page_last               5026
_journal_paper_doi               10.1021/ic200272x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C18 H18 Fe2 N Na O11 S3'
_chemical_formula_weight         655.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                96.703(2)
_cell_angle_beta                 95.498(9)
_cell_angle_gamma                98.239(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4151(9)
_cell_length_b                   12.6371(9)
_cell_length_c                   15.6834(16)
_cell_measurement_temperature    163(2)
_cell_volume                     1241.5(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5566
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    12.436
_exptl_absorpt_correction_T_max  0.3694
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            'red       '
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+10.8713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                4680
_reflns_number_total             5685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200272x_si_006.cif
_cod_data_source_block           twin4
_cod_database_code               4325210