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_4070485
_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'
_chemical_formula_sum            'C26 H32 Cl2 O S2 Si Ti'
_chemical_formula_weight         571.53
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.289(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.565(2)
_cell_length_b                   11.509(3)
_cell_length_c                   25.216(6)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2753.4(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19961
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+2.6352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                4530
_reflns_number_total             6063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900853q_si_003.cif
_cod_data_source_block           17
_cod_original_cell_volume        2753.4(12)
_cod_database_code               4070485