[3:1] Site-Differentiated [4Fe-4S] Clusters Having One Carboxylate and Three Thiolates
Tamaki Terada; Kiyohisa Hirabayashi; Dong Liu; Tomohiko Nakamura; Takuya Wakimoto; Tsuyoshi Matsumoto; Kazuyuki Tatsumi; Inorganic Chemistry 52 (2013) 11997–12004; doi:10.1021/ic4017596

data_4336439
_publ_section_title
;
 [3:1] Site-Differentiated [4Fe-4S] Clusters Having One Carboxylate and
 Three Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11997
_journal_page_last               12004
_journal_paper_doi               10.1021/ic4017596
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90.50 H86.50 Fe4 N O5 P2 S7'
_chemical_formula_sum            'C90.5 H86.5 Fe4 N O5 P2 S7'
_chemical_formula_weight         1777.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.578(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.208(3)
_cell_length_b                   14.108(2)
_cell_length_c                   28.139(4)
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     8419(2)
_computing_cell_refinement       'CrystalClear 2.0 r4'
_computing_data_collection       'CrystalClear 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0438
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            101389
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             3690.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         19266
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^+7.2956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                14793
_reflns_number_total             19266
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4017596_si_002_2.cif
_cod_data_source_block           '[PPh4]2[Fe4S4(OCOCCH)(TempS3)]_cluster4'
_cod_original_formula_sum        'C90.50 H86.50 Fe4 N O5 P2 S7'
_cod_database_code               4336439