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_4065776
_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         'C51 H82 Al N O4 Ti, 1.5(C7 H8)'
_chemical_formula_sum            'C61.5 H86 Al N O4 Ti'
_chemical_formula_weight         489.12
_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                78.8979(17)
_cell_angle_beta                 81.5674(19)
_cell_angle_gamma                89.0994(17)
_cell_formula_units_Z            4
_cell_length_a                   14.8862(8)
_cell_length_b                   19.0190(10)
_cell_length_c                   21.2587(11)
_cell_measurement_reflns_used    31745
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     5841.8(5)
_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    SHELXS97
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48695
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.686
_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    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         16104
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0053Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                14988
_reflns_number_total             20916
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100119g_si_002.cif
_cod_data_source_block           '_G-tBuTi-Al-Me'
_cod_depositor_comments
;

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1956.48
_cod_original_formula_moiety
'2(C51 H82 Al N O4 Ti), C7 H8, C5.20, C7, 1.8(C) '
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C123 H172 Al2 N2 O8 Ti2 '
_cod_database_code               4065776