Synthesis and Structure of Titanatranes Containing Tetradentate Trianionic Donor Ligands of the Type [(O-2,4-R2C6H2-6-CH2)2(OCH2CH2)]N3-and Their Use in Catalysis for Ethylene Polymerization
Padmanabhan, Sudhakar; Katao, Shouhei; Nomura, Kotohiro; Organometallics 26 (2007) 1616–; doi:10.1021/om0611507

data_4072948
_publ_section_title
;
 Synthesis and Structure of Titanatranes Containing Tetradentate
 Trianionic Donor Ligands of the Type
 [(O-2,4-R2C6H2-6-CH2)2(OCH2CH2)]N3-and Their Use in Catalysis for
 Ethylene Polymerization
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1616
_journal_paper_doi               10.1021/om0611507
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C63 H90 N2 O10 Ti2 '
_chemical_formula_sum            'C63 H90 N2 O10 Ti2'
_chemical_formula_weight         1131.21
_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                 99.7390(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.8463(6)
_cell_length_b                   17.3301(5)
_cell_length_c                   21.5182(6)
_cell_measurement_reflns_used    28693
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     6191.7(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56553
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     784
_refine_ls_number_reflns         5931
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0012Fo^2^ + 1.0100\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                5860
_reflns_number_total             14056
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0611507si20061219_080841.cif
_cod_data_source_block           '_PS-Ti-10'
_cod_original_formula_sum        'C63 H90 N2 O10 Ti2 '
_cod_database_code               4072948