A Nitrogenase Cluster Model [Fe8S6O] with an Oxygen Unsymmetrically Bridging Two Proto-Fe4S3 Cubes: Relevancy to the Substrate Binding Mode of the FeMo Cofactor
Shun Ohta; Yasuhiro Ohki; Takayoshi Hashimoto; Roger E. Cramer; Kazuyuki Tatsumi; Inorganic Chemistry 51 (2012) 11217–11219; doi:10.1021/ic301348f

data_4330835
_publ_section_title
;
 A Nitrogenase Cluster Model [Fe8S6O] with an Oxygen Unsymmetrically
 Bridging Two Proto-Fe4S3 Cubes: Relevancy to the Substrate Binding Mode
 of the FeMo Cofactor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11217
_journal_page_last               11219
_journal_paper_doi               10.1021/ic301348f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C114 H112 Fe2 O2 S2 '
_chemical_formula_sum            'C114 H112 Fe2 O2 S2'
_chemical_formula_weight         1689.95
_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'
_cell_angle_alpha                103.061(3)
_cell_angle_beta                 95.260(3)
_cell_angle_gamma                109.540(4)
_cell_formula_units_Z            1
_cell_length_a                   12.180(4)
_cell_length_b                   13.639(5)
_cell_length_c                   15.188(5)
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2277.5(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17888
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9884
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0999P)^2^+1.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                8456
_reflns_number_total             9884
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic301348f_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2277.5(12)
_cod_original_formula_sum        'C114 H112 Fe2 O2 S2 '
_cod_database_code               4330835