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_7720447
_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_moiety         'C56 H43.255 N4 O12 Ti2.5'
_chemical_formula_sum            'C56 H45.47 N4 O14 Ti2'
_chemical_formula_weight         1094.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-11-15 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.608(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.158(3)
_cell_length_b                   13.0488(9)
_cell_length_c                   9.6912(6)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.16
_cell_volume                     5170.2(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            47703
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.161
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.1625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+97.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3797
_refine_ls_wR_factor_ref         0.4189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             6307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02277k2.cif
_cod_data_source_block           ti_mbs_1_200623_0m
_cod_database_code               7720447
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00Y-C00I = C00Y-C00W = C011-C00W = C011-C00Z = C00Z-C00K = C00K-C00I
 1.39 with sigma of 0.02
 C00N-C00A = C00U-C00N = C00U-C00S = C00S-C00G = C00G-C00B = C00B-C00A
 1.39 with sigma of 0.02
 C012-C00O = C012-C00T = C00V-C00T = C00M-C00E = C009-C008 = C00J-C009 = C00Q-
 C00J = C00R-C00Q = C00R-C00F = C00F-C008 = C00H-C008
 1.39 with sigma of 0.02
3. Others
 Fixed Sof: Ti1(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Z(H00Z), C011(H011), C012(H012)
4.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C010(H01A,H01B,H01C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 148 electrons were 
found in a volume of 512\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3.7[H2O] per Unit Cell 
which account for 148 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              41538
_shelx_fab_checksum              33388
_olex2_submission_special_instructions 'No special instructions were received'