Synthesis and Structural Analysis of Half-Titanocenes Containing η2-Pyrazolato Ligands, and Their Use in Catalysis for Ethylene Polymerization
Irfan Saeed; Shohei Katao; Kotohiro Nomura; Inorganic Chemistry 48 (2009) 5011–5020; doi:10.1021/ic9004246

data_4302246
_publ_contact_author_email       nomurak@ms.naist.jp
_publ_contact_author_fax         +81-743-72-6049
_publ_contact_author_name        'Kotohiro NOMURA'
_publ_contact_author_phone       +81-743-72-6041
_publ_section_title
;
Synthesis and Structural Analysis of Half-Titanocenes Containing
\h2-Pyrazolato Ligands, and Their Use in Catalysis for Ethylene
Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5011
_journal_page_last               5020
_journal_paper_doi               10.1021/ic9004246
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C13 H18 Cl2 N2 Ti '
_chemical_formula_sum            'C13 H18 Cl2 N2 Ti'
_chemical_formula_weight         321.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.7347(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.8153(3)
_cell_length_b                   16.1063(6)
_cell_length_c                   13.2599(5)
_cell_measurement_reflns_used    11102
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     1454.86(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11789
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2424
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2419
_reflns_number_total             2647
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9004246_si_003_1.cif
_cod_data_source_block           '_IS2-17'
_cod_original_cell_volume        1454.87(10)
_cod_original_formula_sum        'C13 H18 Cl2 N2 Ti '
_cod_database_code               4302246