Oxido-Bridged Di-, Tri-, and Tetra-Nuclear Iron Complexes Bearing Bis(trimethylsilyl)amide and Thiolate Ligands
Shun Ohta; Saori Yokozawa; Yasuhiro Ohki; Kazuyuki Tatsumi; Inorganic Chemistry 51 (2012) 2645–2651; doi:10.1021/ic2025928

data_4328437
_publ_section_title
;
 Oxido-Bridged Di-, Tri-, and Tetra-Nuclear Iron Complexes Bearing
 Bis(trimethylsilyl)amide and Thiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2645
_journal_page_last               2651
_journal_paper_doi               10.1021/ic2025928
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H26 S2'
_chemical_formula_sum            'C36 H26 S2'
_chemical_formula_weight         522.72
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.347(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.587(3)
_cell_length_b                   13.356(3)
_cell_length_c                   23.862(5)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.46
_cell_volume                     5453.6(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0450
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42906
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             2192.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12251
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0777P)^2^+1.3900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                9473
_reflns_number_total             12251
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic2025928_si_001_1.cif
_cod_data_source_block           DppSSDpp
_cod_original_cell_volume        5453.5(17)
_cod_database_code               4328437