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_4330979
_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         'C134.82 H150 Fe8 O2.19 S10.25'
_chemical_formula_sum            'C134.82 H150 Fe8 O2.19 S10.25'
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_symmetry_space_group_name_H-M   'P 42/m n m'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
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_cell_measurement_theta_min      3.00
_cell_volume                     12799.7(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
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_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
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_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.760
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
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_exptl_crystal_size_mid          0.250
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_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0828P)^2^+14.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                6724
_reflns_number_total             7721
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic301348f_si_002_1.cif
_cod_data_source_block           2_3
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_cod_database_code               4330979