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_4315944
_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         'C37 H46 Fe O2 S '
_chemical_formula_sum            'C37 H46 Fe O2 S'
_chemical_formula_weight         610.68
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.1116(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4774(16)
_cell_length_b                   15.7671(19)
_cell_length_c                   18.322(2)
_cell_measurement_reflns_used    8383
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3463.0(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26788
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7919
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0050P)^2^+3.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                6867
_reflns_number_total             7919
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100692v_si_001_4.cif
_cod_data_source_block           '_3a'
_cod_original_cell_volume        3462.9(8)
_cod_original_formula_sum        'C37 H46 Fe O2 S '
_cod_database_code               4315944