Different ortho and para Electronic Effects on Hydrolysis and Cytotoxicity of Diamino Bis(Phenolato) "Salan" Ti(IV) Complexes
Dani Peri; Sigalit Meker; Cesar M. Manna; Edit Y. Tshuva; Inorganic Chemistry 50 (2011) 1030–1038; doi:10.1021/ic101693v

data_4324342
_publ_section_title
;
 Different ortho and para Electronic Effects on Hydrolysis and
 Cytotoxicity of Diamino Bis(Phenolato) "Salan" Ti(IV) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1030
_journal_page_last               1038
_journal_paper_doi               10.1021/ic101693v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C60 H72 Cl6 N6 O9 Ti3, 2(C4 H10 O), 0.5(H2 O)'
_chemical_formula_sum            'C68 H90.5 Cl6 N6 O11.5 Ti3'
_chemical_formula_weight         1532.36
_chemical_name_systematic
; 
 ? 
;
_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                101.5780(10)
_cell_angle_beta                 97.0230(10)
_cell_angle_gamma                110.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9257(7)
_cell_length_b                   14.3936(8)
_cell_length_c                   22.5755(12)
_cell_measurement_temperature    173(1)
_cell_volume                     3777.4(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42004
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       needle
_exptl_crystal_F_000             1601
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         16287
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+4.4305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                13890
_reflns_number_total             16287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101693v_si_002_2.cif
_cod_data_source_block           Ti3L63(m-O)3
_cod_original_formula_sum        'C68 H90.50 Cl6 N6 O11.50 Ti3'
_cod_database_code               4324342