Titanocenes in Olefin Polymerization: Sustainable Catalyst System or an Extinct Species?
Machat, Martin R.; Jandl, Christian; Rieger, Bernhard; Organometallics 36 (2017) 1408–; doi:10.1021/acs.organomet.7b00112

data_4089258
_publ_section_title
;
 Titanocenes in Olefin Polymerization: Sustainable Catalyst System or an
 Extinct Species?
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1408
_journal_paper_doi               10.1021/acs.organomet.7b00112
_journal_volume                  36
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H42 Cl2 O2 Si Ti'
_chemical_formula_sum            'C40 H42 Cl2 O2 Si Ti'
_chemical_formula_weight         701.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                88.736(2)
_cell_angle_beta                 85.302(2)
_cell_angle_gamma                80.633(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9690(4)
_cell_length_b                   12.5726(6)
_cell_length_c                   15.2414(8)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.1442
_cell_measurement_theta_min      2.3087
_cell_volume                     1690.00(14)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61001
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0333P)^2^+1.3606P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                6133
_reflns_number_total             7460
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            om7b00112_si_002.cif
_cod_data_source_block           compound_1a
_cod_database_code               4089258
_shelx_res_checksum              47667
_shelx_hkl_checksum              11667