Active Cytotoxic Reagents Based on Non-metallocene Non-diketonato Well-Defined C2-Symmetrical Titanium Complexes of Tetradentate Bis(phenolato) Ligands
Michal Shavit; Dani Peri; Cesar M. Manna; Jacob S. Alexander; Edit Y. Tshuva; Journal of the American Chemical Society 129 (2007) 12098–12099; doi:10.1021/ja0753086

data_4109997
_publ_section_title
;
 Active Cytotoxic Reagents Based on Non-metallocene Non-diketonato
 Well-Defined C2-Symmetrical Titanium Complexes of Tetradentate
 Bis(phenolato) Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12098
_journal_page_last               12099
_journal_paper_doi               10.1021/ja0753086
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C12 H28 N2 O4 Ti'
_chemical_formula_sum            'C12 H28 N2 O4 Ti'
_chemical_formula_weight         312.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0635(6)
_cell_length_b                   17.306(1)
_cell_length_c                   18.661(1)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.58
_cell_volume                     3250.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32124
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+2.0634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                3059
_reflns_number_total             3196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0753086si20070717_051511.cif
_cod_data_source_block           L4Ti(OiPr)2
_cod_database_code               4109997