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_4325208
_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            'C39 H43 Fe2 N2 O8 P S3'
_chemical_formula_weight         906.60
_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                102.336(6)
_cell_angle_beta                 93.946(6)
_cell_angle_gamma                90.895(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1101(18)
_cell_length_b                   11.2927(19)
_cell_length_c                   18.607(3)
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      62.03
_cell_measurement_theta_min      2.44
_cell_volume                     2069.4(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13738
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    7.838
_exptl_absorpt_correction_T_max  0.5078
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       Block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3597
_reflns_number_total             5405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200272x_si_003.cif
_cod_data_source_block           mike
_cod_database_code               4325208