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_4327791
_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         'C76 H116 Cl2 O4 S4 Ti2, C6 H14'
_chemical_formula_sum            'C82 H130 Cl2 O4 S4 Ti2'
_chemical_formula_weight         1474.80
_chemical_name_common            '[C8H14[OSSO]Ti(u-Cl)]2'
_chemical_name_systematic
; 
 [C8H14[OSSO]Ti(u-Cl)]2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.440(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.067(4)
_cell_length_b                   18.036(3)
_cell_length_c                   17.145(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8355(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29448
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   numabs
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0383P)^2^+16.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                6553
_reflns_number_total             7760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016484_si_004.cif
_cod_data_source_block           complex7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327791