Synthesis of New [8Fe-7S] Clusters: A Topological Link between the Core Structures of P-Cluster, FeMo-co, and FeFe-co of Nitrogenases
Yasuhiro Ohki; Yohei Ikagawa; Kazuyuki Tatsumi; Journal of the American Chemical Society 129 (2007) 10457–10465; doi:10.1021/ja072256b

data_4109813
_publ_section_title
;
 Synthesis of New [8Fe-7S] Clusters: A Topological Link between the Core
 Structures of P-Cluster, FeMo-co, and FeFe-co of Nitrogenases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10457
_journal_page_last               10465
_journal_paper_doi               10.1021/ja072256b
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C133.50 H149 Fe8 O2 S12 Si4 '
_chemical_formula_sum            'C133.5 H149 Fe8 O2 S12 Si4'
_chemical_formula_weight         2729.48
_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'
_audit_creation_date             2005-11-30
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                98.077(3)
_cell_angle_beta                 89.789(2)
_cell_angle_gamma                101.688(3)
_cell_formula_units_Z            2
_cell_length_a                   12.480(3)
_cell_length_b                   15.646(4)
_cell_length_c                   36.535(8)
_cell_measurement_reflns_used    7865
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6914(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            70448
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             2844.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1581
_refine_ls_number_reflns         30757
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0093Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                23319
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja072256bsi20070609_115857_2.cif
_cod_data_source_block           '_Fe8S7(SDmp)4(STip)'
_cod_original_cell_volume        6915(3)
_cod_original_formula_sum        'C133.50 H149 Fe8 O2 S12 Si4 '
_cod_database_code               4109813