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_4303228
_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 H48 F10 N2 O8 Ti2), 4(C7 H8), C3 '
_chemical_formula_sum            'C135 H128 F20 N4 O16 Ti4'
_chemical_formula_weight         2634.08
_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                 94.8210(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.4822(6)
_cell_length_b                   25.7823(8)
_cell_length_c                   16.9356(6)
_cell_measurement_reflns_used    26910
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     6301.1(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.071
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51321
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.625
_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    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2724.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     884
_refine_ls_number_reflns         6559
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0021Fo^2^ + 1.0400\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                6488
_reflns_number_total             11493
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9008398_si_002_5.cif
_cod_data_source_block           '_Guru5F'
_cod_original_formula_sum        'C135 H128 F20 N4 O16 Ti4 '
_cod_database_code               4303228