Hetero-bimetallic Complexes of Titanatranes with Aluminum Alkyls: Synthesis, Structural Analysis, and Their Use in Catalysis for Ethylene Polymerization
Gurubasavaraj, Prabhuodeyara M.; Nomura, Kotohiro; Organometallics 29 (2010) 3500–; doi:10.1021/om100119g

data_4065774
_publ_section_title
;
 Hetero-bimetallic Complexes of Titanatranes with Aluminum Alkyls:
 Synthesis, Structural Analysis, and Their Use in Catalysis for Ethylene
 Polymerization
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3500
_journal_paper_doi               10.1021/om100119g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C33 H46 Al N O4 Ti '
_chemical_formula_sum            'C33 H46 Al N O4 Ti'
_chemical_formula_weight         595.61
_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                 102.6007(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.0736(7)
_cell_length_b                   12.1902(6)
_cell_length_c                   22.0576(10)
_cell_measurement_reflns_used    16134
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.3
_cell_volume                     3168.2(3)
_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    SHELXS97
_diffrn_ambient_temperature      113.1
_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  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25064
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.833
_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    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5758
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.3262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                4947
_reflns_number_total             5758
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100119g_si_002.cif
_cod_data_source_block           '_GMeTriTiAl'
_cod_original_formula_sum        'C33 H46 Al N O4 Ti '
_cod_database_code               4065774