Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster Complexes Modeling the Nitrogenase P-Cluster
Yasuhiro Ohki; Motosuke Imada; Ayuro Murata; Yusuke Sunada; Shun Ohta; Masaru Honda; Takahiro Sasamori; Norihiro Tokitoh; Motomi Katada; Kazuyuki Tatsumi; Journal of the American Chemical Society 131 (2009) 13168–13178; doi:10.1021/ja9055036

data_4105019
_publ_section_title
;
 Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster
 Complexes Modeling the Nitrogenase P-Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13168
_journal_page_last               13178
_journal_paper_doi               10.1021/ja9055036
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C100 H147 Fe10 N2 S11 Si16 '
_chemical_formula_sum            'C100 H147 Fe10 N2 S11 Si16'
_chemical_formula_weight         2737.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.3480(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.966(3)
_cell_length_b                   23.633(2)
_cell_length_c                   26.912(3)
_cell_measurement_reflns_used    27408
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     15710(3)
_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_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.121
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            121700
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             5684.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.715
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         35849
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2945
_reflns_number_gt                19258
_reflns_number_total             35849
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja9055036_si_002_10.cif
_cod_data_source_block           '_ohta81a'
_cod_original_formula_sum        'C100 H147 Fe10 N2 S11 Si16 '
_cod_database_code               4105019