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_4302249
_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         'C8 H8 Cl2 N2 Ti '
_chemical_formula_sum            'C8 H8 Cl2 N2 Ti'
_chemical_formula_weight         250.97
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.2026(3)
_cell_length_b                   12.0375(5)
_cell_length_c                   23.2951(8)
_cell_measurement_reflns_used    12626
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2019.72(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.023
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.647
_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    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1583
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0016Fo^2^ + 1.0400\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1577
_reflns_number_total             1847
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9004246_si_003_4.cif
_cod_data_source_block           '_IS2-27'
_cod_original_cell_volume        2019.72(13)
_cod_original_formula_sum        'C8 H8 Cl2 N2 Ti '
_cod_database_code               4302249