Synthesis, characterization and <i>in vitro</i> studies of metallacyclic derivatives of titanium(IV) incorporated with Schiff's bases: DNA/BSA binding, computational aspects and cytotoxic potential.
Subramaniyan, Mahabarathi; Thanigachalam, Sathish; Salimath, Shivabasayya V.; Ramasamy, Selva Kumar; George, Kevin; Pathak, Madhvesh; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1806–1832; doi:10.1039/d5dt02277k

data_7720448
_publ_section_title
;
 Synthesis, characterization and <i>in vitro</i> studies of metallacyclic
 derivatives of titanium(IV) incorporated with Schiff's bases: DNA/BSA
 binding, computational aspects and cytotoxic potential.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1806
_journal_page_last               1832
_journal_paper_doi               10.1039/d5dt02277k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C120 H104 N16 O16 Ti4'
_chemical_formula_weight         2217.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            1
_cell_length_a                   9.835(2)
_cell_length_b                   9.835(2)
_cell_length_c                   26.225(5)
_cell_measurement_temperature    299(2)
_cell_volume                     2536.7(9)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    0.383
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 831 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.7782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2354
_reflns_number_total             3161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02277k2.cif
_cod_data_source_block           Ti_2_Cl_020424_0m_a
_cod_original_cell_volume        2536.8(11)
_cod_database_code               7720448
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              41830