Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems
Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan; Macromolecules 44 (2011) 1986–; doi:10.1021/ma200018z

data_1501784
_publ_section_title
;
 Olefin Polymerization by Half-Titanocenes Containing \h2-Pyrazolato
 Ligands&#x2212;MAO Catalyst Systems
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              1986
_journal_paper_doi               10.1021/ma200018z
_journal_volume                  44
_journal_year                    2011
_chemical_formula_moiety         'C14 H20 Cl2 N2 Ti '
_chemical_formula_sum            'C14 H20 Cl2 N2 Ti'
_chemical_formula_weight         335.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.8486(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   12.4924(2)
_cell_length_b                   15.1082(3)
_cell_length_c                   25.6216(5)
_cell_measurement_reflns_used    31389
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     4801.26(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38819
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8747
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0299P)^2^+2.8479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                8058
_reflns_number_total             8747
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma200018z_si_003.cif
_cod_data_source_block           '_CpTiCl2(35iPr2N2C3H)'
_cod_original_cell_volume        4801.25(15)
_cod_original_formula_sum        'C14 H20 Cl2 N2 Ti '
_cod_database_code               1501784