Synthesis and Structural Analysis of Titanatranes Bearing Terminal Substituted Aryloxo Ligands of the type [Ti(OAr){(O-2,4-Me2C6H2-6-CH2)2(OCH2CH2)N}]n (n= 1, 2): Effect of Aryloxo Substituents in the Ethylene Polymerization
Prabhuodeyara M. Gurubasavaraj; Kotohiro Nomura; Inorganic Chemistry 48 (2009) 9491–9500; doi:10.1021/ic9008398

data_4303227
_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 Titanatranes Bearing Terminal
Substituted Aryloxo Ligands of the type
[Ti(OAr){(O-2,4-Me2C6H2-6-CH2)2(OCH2CH2)N}]n (n= 1, 2): Effect of Aryloxo
Substituents in the Ethylene Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9491
_journal_page_last               9500
_journal_paper_doi               10.1021/ic9008398
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'2(C52 H54 F4 N2 O8 Ti2), 2(C7 H8), C7.40, 2(C7) '
_chemical_formula_sum            'C139.4 H124 F8 N4 O16 Ti4'
_chemical_formula_weight         2454.92
_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                 93.0577(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.0922(8)
_cell_length_b                   25.1053(13)
_cell_length_c                   17.4834(11)
_cell_measurement_reflns_used    17864
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      3.0
_cell_volume                     6176.6(6)
_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  0.136
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44799
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.467
_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    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552.80
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_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     786
_refine_ls_number_reflns         3460
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0035Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3413
_reflns_number_total             9796
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9008398_si_002_4.cif
_cod_data_source_block           '_Guru2F'
_cod_original_formula_sum        'C139.40 H124 F8 N4 O16 Ti4 '
_cod_database_code               4303227