Titanium Complexes Supported by an [OSSO]-Type Bis(phenolato) Ligand Based on a trans-Cyclooctanediyl Platform: Synthesis, Structures, and 1-Hexene Polymerization
Norio Nakata; Tomoyuki Toda; Tsukasa Matsuo; Akihiko Ishii; Inorganic Chemistry 51 (2012) 274–281; doi:10.1021/ic2016484

data_4327792
_publ_section_title
;
 Titanium Complexes Supported by an [OSSO]-Type Bis(phenolato) Ligand
 Based on a trans-Cyclooctanediyl Platform: Synthesis, Structures, and
 1-Hexene Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              274
_journal_page_last               281
_journal_paper_doi               10.1021/ic2016484
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C46 H78 N2 O2 S2 Ti'
_chemical_formula_sum            'C92 H156 N4 O4 S4 Ti2'
_chemical_formula_weight         1606.24
_chemical_name_common            {C8H14[OSSO]Ti(NEt2)2}2
_chemical_name_systematic
; 
 {C8H14[OSSO]Ti(NEt2)2}2
;
_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                108.357(4)
_cell_angle_beta                 102.910(9)
_cell_angle_gamma                93.858(5)
_cell_formula_units_Z            1
_cell_length_a                   9.670(4)
_cell_length_b                   14.572(7)
_cell_length_c                   17.708(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2282.7(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1763
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8307
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   numabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0203P)^2^+0.0045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3732
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016484_si_005.cif
_cod_data_source_block           complex11
_cod_original_cell_volume        2282.7(18)
_cod_database_code               4327792