Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities
Tianbiao Liu; Bin Li; Michael L. Singleton; Michael B. Hall; Marcetta Y. Darensbourg; Journal of the American Chemical Society 131 (2009) 8296–8307; doi:10.1021/ja9016528

data_4104534
_publ_contact_author
; 
Tianbiao Leo Liu 
Texas A&M University 
Department of CHemistry 
College Station, TX, 77840 
USA 
;
_publ_contact_author_email       tliu@mail.chem.tamu.edu
_publ_section_title
;
 Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the
 [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair
 Possibilities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8296
_journal_page_last               8307
_journal_paper_doi               10.1021/ja9016528
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C26 H21 Fe2 O7 P S2'
_chemical_formula_weight         652.22
_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                94.528(12)
_cell_angle_beta                 90.330(12)
_cell_angle_gamma                110.374(10)
_cell_formula_units_Z            2
_cell_length_a                   9.028(2)
_cell_length_b                   11.105(2)
_cell_length_c                   14.688(3)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      58.82
_cell_measurement_theta_min      3.02
_cell_volume                     1375.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10543
_diffrn_reflns_theta_full        59.07
_diffrn_reflns_theta_max         59.07
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    10.805
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2497
_reflns_number_total             3658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9016528_si_003.cif
_cod_data_source_block           data
_cod_database_code               4104534