Synthesis of Coordinatively Unsaturated Mesityliron Thiolate Complexes and Their Reactions with Elemental Sulfur
Takayoshi Hashimoto; Yasuhiro Ohki; Kazuyuki Tatsumi; Inorganic Chemistry 49 (2010) 6102–6109; doi:10.1021/ic100692v

data_4315941
_publ_section_title
;
 Synthesis of Coordinatively Unsaturated Mesityliron Thiolate Complexes
 and Their Reactions with Elemental Sulfur
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6102
_journal_page_last               6109
_journal_paper_doi               10.1021/ic100692v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C132 H165 Fe8 S12 '
_chemical_formula_sum            'C132 H165 Fe8 S12'
_chemical_formula_weight         2583.25
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.8871(8)
_cell_length_b                   24.8871(8)
_cell_length_c                   21.4512(9)
_cell_measurement_reflns_used    28662
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     13286.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.044
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104182
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5428.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8036
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.9000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5394
_reflns_number_total             8036
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100692v_si_001_1.cif
_cod_data_source_block           '_6'
_cod_original_formula_sum        'C132 H165 Fe8 S12 '
_cod_database_code               4315941