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_4089259
_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         'C52 H66 Cl2 O2 Si Ti'
_chemical_formula_sum            'C52 H66 Cl2 O2 Si Ti'
_chemical_formula_weight         869.91
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0174(9)
_cell_length_b                   13.5503(9)
_cell_length_c                   20.5662(15)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    101
_cell_measurement_theta_max      28.0953
_cell_measurement_theta_min      2.7597
_cell_volume                     4742.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      101
_diffrn_detector                 ' CMOS 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 Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            109546
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0372P)^2^+5.2017P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                4266
_reflns_number_total             4851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om7b00112_si_002.cif
_cod_data_source_block           compound_1b
_cod_database_code               4089259
_shelx_res_checksum              64985
_shelx_hkl_checksum              52584