A convenient route to synthetic analogues of the oxidized form of high-potential iron-sulfur proteins.
Tanifuji, Kazuki; Yamada, Norihiro; Tajima, Tomoyuki; Sasamori, Takahiro; Tokitoh, Norihiro; Matsuo, Tsukasa; Tamao, Kohei; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Inorganic chemistry 53 (2014) 4000–4009; doi:10.1021/ic402890k

data_4338047
_publ_section_title
;
 A convenient route to synthetic analogues of the oxidized form of
 high-potential iron-sulfur proteins.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4000
_journal_page_last               4009
_journal_paper_doi               10.1021/ic402890k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C88 H78 Fe4 N S8'
_chemical_formula_sum            'C88 H78 Fe4 N S8'
_chemical_formula_weight         1629.46
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.5234(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.1852(12)
_cell_length_b                   18.3077(11)
_cell_length_c                   22.3279(13)
_cell_measurement_reflns_used    65536
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     8225.5(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
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_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3380.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
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_refine_diff_density_min         -1.00
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         18804
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+3.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                16400
_reflns_number_total             18804
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic402890k_si_001.cif
_cod_data_source_block           '[NBu4]_2e'
_cod_depositor_comments
'Adding full bibliography for 4338042--4338047.cif.'
_cod_database_code               4338047