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_1501788
_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         'C18 H28 Cl2 N2 Ti '
_chemical_formula_sum            'C18 H28 Cl2 N2 Ti'
_chemical_formula_weight         391.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.5986(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   30.9170(8)
_cell_length_b                   10.5621(3)
_cell_length_c                   12.0811(3)
_cell_measurement_reflns_used    11085
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     3941.01(18)
_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  0.028
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14607
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3594
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0251P)^2^+7.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                3025
_reflns_number_total             3594
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma200018z_si_003.cif
_cod_data_source_block           '_tBuCpTi(35iPr2N2C3H)'
_cod_original_cell_volume        3941.00(18)
_cod_original_formula_sum        'C18 H28 Cl2 N2 Ti '
_cod_database_code               1501788