Anti-breast cancer stem cell activity of titanocene complexes of non-steroidal anti-inflammatory drugs.
Mouriki, Olympia; Passeri, Ginevra; Singh, Karampal; Lamorte, Sarah D.; Singh, Kuldip; Suntharalingam, Kogularamanan; Kilpatrick, Alexander F. R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15389–15394; doi:10.1039/d5dt01491c

data_1575692
_publ_section_title
;
 Anti-breast cancer stem cell activity of titanocene complexes of
 non-steroidal anti-inflammatory drugs.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15389
_journal_page_last               15394
_journal_paper_doi               10.1039/d5dt01491c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C38 H28 F6 N2 O4 Ti'
_chemical_formula_sum            'C38 H28 F6 N2 O4 Ti'
_chemical_formula_weight         738.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.792(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0169(6)
_cell_length_b                   21.8914(12)
_cell_length_c                   13.9563(7)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.284
_cell_measurement_theta_min      3.770
_cell_volume                     3348.7(3)
_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      150.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38630
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.276
_diffrn_reflns_theta_min         3.770
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.7367.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene, Hexane'
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+1.9083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6417
_reflns_number_total             6493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01491c2.cif
_cod_data_source_block           q23005om_0m
_cod_depositor_comments
'Adding full bibliography for 1575690--1575692.cif.'
_cod_database_code               1575692
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.671
_shelx_estimated_absorpt_t_min   0.374
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C38 \\sim F4A \\sim C38 \\sim F4B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: F4A(0.5) F4B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7),
 C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C35(H35), C36(H36), C37(H37)
;
_shelx_res_checksum              99382
_shelx_hkl_checksum              92043
_olex2_submission_special_instructions 'No special instructions were received'