Efficient Norbornene (NBE) Incorporation in Ethylene/NBE Copolymerization by Half-Titanocene Catalysts Containing Chlorinated Aryloxo Ligands
Zhao, Weizhen; Yan, Qing; Tsutsumi, Ken; Nomura, Kotohiro; Organometallics 35 (2016) 1895–; doi:10.1021/acs.organomet.6b00242

data_4088623
_publ_section_title
;
 Efficient Norbornene (NBE) Incorporation in Ethylene/NBE Copolymerization
 by Half-Titanocene Catalysts Containing Chlorinated Aryloxo Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1895
_journal_paper_doi               10.1021/acs.organomet.6b00242
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C11 H7 Cl5 O Ti'
_chemical_formula_sum            'C11 H7 Cl5 O Ti'
_chemical_formula_weight         380.34
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.010(5)
_cell_length_b                   12.359(5)
_cell_length_c                   8.615(3)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1385.2(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13617
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                1477
_reflns_number_total             1644
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00242_si_002.cif
_cod_data_source_block           Ti2
_cod_original_cell_volume        1385.2(10)
_cod_database_code               4088623