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_4109812
_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         'C85 H79 Fe2 S4 '
_chemical_formula_sum            'C85 H79 Fe2 S4'
_chemical_formula_weight         1340.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2005-12-13
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.644(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.378(2)
_cell_length_b                   22.072(4)
_cell_length_c                   13.876(2)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3787.0(11)
_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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44067
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             1410.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8580
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                7020
_reflns_number_total             8655
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja072256bsi20070609_115857_1.cif
_cod_data_source_block           '_[Fe(SDmp)(STip)]2'
_cod_original_cell_volume        3787.1(11)
_cod_original_formula_sum        'C85 H79 Fe2 S4 '
_cod_database_code               4109812