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_4338046
_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         'C125 H134 Fe4 N S8'
_chemical_formula_sum            'C125 H134 Fe4 N S8'
_chemical_formula_weight         2130.31
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.6277(18)
_cell_angle_gamma                100.580(3)
_cell_formula_units_Z            2
_cell_length_a                   14.982(2)
_cell_length_b                   16.228(2)
_cell_length_c                   23.468(3)
_cell_measurement_reflns_used    25391
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     5579.0(12)
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_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
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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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
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_diffrn_reflns_theta_min         3.04
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_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.899
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_exptl_crystal_colour            black
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platet
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_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1354P)^2^+5.4045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                17873
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '[NBu4]_2d'
_cod_depositor_comments
'Adding full bibliography for 4338042--4338047.cif.'
_cod_database_code               4338046