Synthesis and Structural Analysis of (Cyclopentadienyl)(pyrrolide)titanium(IV) Complexes and Their Use in Catalysis for Olefin Polymerization
Saeed, Irfan; Katao, Shohei; Nomura, Kotohiro; Organometallics 28 (2009) 111–; doi:10.1021/om800713t

data_4068326
_publ_section_title
;
 Synthesis and Structural Analysis of
 (Cyclopentadienyl)(pyrrolide)titanium(IV) Complexes and Their Use in
 Catalysis for Olefin Polymerization
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              111
_journal_paper_doi               10.1021/om800713t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H39 Cl N2 Ti '
_chemical_formula_sum            'C26 H39 Cl N2 Ti'
_chemical_formula_weight         462.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.522(2)
_cell_angle_beta                 85.0840(16)
_cell_angle_gamma                60.5857(14)
_cell_formula_units_Z            2
_cell_length_a                   8.9914(4)
_cell_length_b                   9.1605(4)
_cell_length_c                   18.0910(10)
_cell_measurement_reflns_used    10593
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1292.92(11)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12827
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4883
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0034Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                4870
_reflns_number_total             5884
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800713t_si_002.cif
_cod_data_source_block           '_IS1-52-74'
_cod_original_formula_sum        'C26 H39 Cl N2 Ti '
_cod_database_code               4068326