An Oxidized Active Site Model for the FeFe Hydrogenase: Reduction with Hydrogen Gas
Steven L. Matthews; D. Michael Heinekey; Inorganic Chemistry 50 (2011) 7925–7927; doi:10.1021/ic2009573

data_4326076
_publ_section_title
;
 An Oxidized Active Site Model for the FeFe Hydrogenase: Reduction with
 Hydrogen Gas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7925
_journal_page_last               7927
_journal_paper_doi               10.1021/ic2009573
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 B F20, C9 H6 Cl Fe2 O6 S2'
_chemical_formula_sum            'C33 H6 B Cl F20 Fe2 O6 S2'
_chemical_formula_weight         1100.46
_chemical_name_common            SLM_Fe2cl
_chemical_name_systematic        SLM_Fe2cl
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                93.981(2)
_cell_angle_beta                 96.589(3)
_cell_angle_gamma                100.781(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8081(4)
_cell_length_b                   13.6899(7)
_cell_length_c                   14.1130(7)
_cell_measurement_reflns_used    640
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1841.20(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14221
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.6148
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                6292
_reflns_number_total             8706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009573_si_001_1.cif
_cod_data_source_block           shelxl
_cod_database_code               4326076