Phenylene-Bridged OSSO-Type Titanium Complexes in the Polymerization of Ethylene and Propylene.
Lapenta, Rosita; Buonerba, Antonio; Luciano, Ermanno; Della Monica, Francesco; De Nisi, Assunta; Monari, Magda; Grassi, Alfonso; Capacchione, Carmine; Milione, Stefano; ACS omega 3 (2018) 11608–11616; doi:10.1021/acsomega.8b01550

data_4516090
_publ_section_title
;
 Phenylene-Bridged OSSO-Type Titanium Complexes in the Polymerization of
 Ethylene and Propylene.
;
_journal_issue                   9
_journal_name_full               'ACS omega'
_journal_page_first              11608
_journal_page_last               11616
_journal_paper_doi               10.1021/acsomega.8b01550
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C36 H48 Cl2 O2 S2 Ti'
_chemical_formula_weight         695.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.223(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2494(6)
_cell_length_b                   15.1062(7)
_cell_length_c                   17.1323(7)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.47
_cell_measurement_theta_min      2.17
_cell_volume                     3617.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2416
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50482
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2777
_reflns_number_total             6012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01550_si_002.cif
_cod_data_source_block           (OSSOtBu)TiCl2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516090
_shelxl_version_number           2014/6
_shelx_res_checksum              67967
_shelx_hkl_checksum              18004