Preparation and Properties of Cyclopentadienyl- and Pentamethylcyclopentadienyl-Titanium(IV) Complexes with the C8H4S8 Ligand, Electrical Conductivities of Their Oxidized Species, and X-ray Crystal Structure of Ti(C5Me5)2(C8H4S8)
Koyu Saito; Motohiro Nakano; Hatsue Tamura; Gen-etsu Matsubayashi; Inorganic Chemistry 39 (2000) 4815–4820; doi:10.1021/ic0000348

data_4321425
_publ_section_title
;
 Preparation and Properties of Cyclopentadienyl- and
 Pentamethylcyclopentadienyl-Titanium(IV) Complexes with the C8H4S8
 Ligand, Electrical Conductivities of Their Oxidized Species, and X-ray
 Crystal Structure of Ti(C5Me5)2(C8H4S8)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4815
_journal_page_last               4820
_journal_paper_doi               10.1021/ic0000348
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C28 H34 S8 Ti '
_chemical_formula_sum            'C28 H34 S8 Ti'
_chemical_formula_weight         674.96
_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'
_audit_creation_date             'May 9 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.39(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.534(2)
_cell_length_b                   18.227(2)
_cell_length_c                   17.775(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      13.0
_cell_volume                     3079.8(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.102
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7489
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                4132
_reflns_number_total             7076
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic0000348.cif
_cod_data_source_block           2
_cod_original_cell_volume        3079.7(6)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C28 H34 S8 Ti '
_cod_database_code               4321425