New Insights on the Active Species and Mechanism of Cytotoxicity of Salan-Ti(IV) Complexes: A Stereochemical Study
Cesar M. Manna; Gad Armony; Edit Y. Tshuva; Inorganic Chemistry 50 (2011) 10284–10291; doi:10.1021/ic201340m

data_4326521
_publ_section_title
;
 New Insights on the Active Species and Mechanism of Cytotoxicity of
 Salan-Ti(IV) Complexes: A Stereochemical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10284
_journal_page_last               10291
_journal_paper_doi               10.1021/ic201340m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C44 H56 N4 O6 Ti2, 4(C H2 Cl2)'
_chemical_formula_sum            'C48 H64 Cl8 N4 O6 Ti2'
_chemical_formula_weight         1172.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.766(2)
_cell_angle_beta                 100.287(2)
_cell_angle_gamma                106.986(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5305(14)
_cell_length_b                   12.5984(17)
_cell_length_c                   12.7306(17)
_cell_measurement_temperature    173(1)
_cell_volume                     1360.0(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(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14907
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9234
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+2.8240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                5152
_reflns_number_total             5841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201340m_si_002_1.cif
_cod_data_source_block           Ti2(u_O)2(r,r_L1)(s,s_L1)
_cod_database_code               4326521