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_4315945
_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         'C35 H42 Fe O2 S, C4 H10 O '
_chemical_formula_sum            'C39 H52 Fe O3 S'
_chemical_formula_weight         656.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.720(4)
_cell_angle_beta                 90.870(5)
_cell_angle_gamma                114.882(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9948(18)
_cell_length_b                   11.972(2)
_cell_length_c                   15.679(2)
_cell_measurement_reflns_used    5595
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1843.4(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21803
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.42
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8315
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0050P)^2^+2.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                7209
_reflns_number_total             8315
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100692v_si_001_5.cif
_cod_data_source_block           '_3b'
_cod_original_formula_sum        'C39 H52 Fe O3 S '
_cod_database_code               4315945