Titanium Complexes of Silicon-Bridged Cyclopentadienyl−Phenoxy Ligands Modified with Fused-Thiophene: Synthesis, Characterization, and Their Catalytic Performance in Copolymerization of Ethylene and 1-Hexene
Senda, Taichi; Hanaoka, Hidenori; Okado, Yoshiya; Oda, Yoshiaki; Tsurugi, Hayato; Mashima, Kazushi; Organometallics 28 (2009) 6915–; doi:10.1021/om900853q

data_4070486
_publ_section_title
;
 Titanium Complexes of Silicon-Bridged Cyclopentadienyl&#x2212;Phenoxy
 Ligands Modified with Fused-Thiophene: Synthesis, Characterization, and
 Their Catalytic Performance in Copolymerization of Ethylene and 1-Hexene
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6915
_journal_paper_doi               10.1021/om900853q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H32 Cl2 O S2 Si Ti, 0.5 C6H6'
_chemical_formula_sum            'C29 H35 Cl2 O S2 Si Ti'
_chemical_formula_weight         610.58
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.74(3)
_cell_angle_beta                 80.91(4)
_cell_angle_gamma                79.59(3)
_cell_formula_units_Z            2
_cell_length_a                   9.523(11)
_cell_length_b                   11.295(13)
_cell_length_c                   15.193(16)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1540(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14075
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+2.9026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                5149
_reflns_number_total             6686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900853q_si_003.cif
_cod_data_source_block           19
_cod_database_code               4070486