Glycoconjugate Pd(ii) and Cu(ii) complexes of fluorinated N,O Schiff base ligands for targeted cancer therapy: synthesis, characterization and in vitro cytotoxic activity evaluation
Moreno-Narváez, María Esther; Arenaza-Corona, Antonino; González-Sebastián, Lucero; Ramírez, Teresa Apan; Ortega, Simón Hernández; Cruz-Navarro, J. Antonio; Alí-Torres, Jorge; Orjuela, Adrián L.; Reyes-Marquez, Viviana; Lomas-Romero, Leticia; Morales-Morales, David; New Journal of Chemistry 49 (2025) 5187–5199; doi:10.1039/D4NJ05181E

data_7063653
_publ_section_title
;
 Glycoconjugate Pd(ii) and Cu(ii) complexes of fluorinated N,O Schiff base
 ligands for targeted cancer therapy: synthesis, characterization and in
 vitro cytotoxic activity evaluation
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5187
_journal_page_last               5199
_journal_paper_doi               10.1039/D4NJ05181E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C14 H10 F3 N O2'
_chemical_formula_weight         281.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-21 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.914(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0357(2)
_cell_length_b                   13.5619(6)
_cell_length_c                   8.9397(5)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      5.93
_cell_volume                     609.74(5)
_computing_cell_refinement       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2018)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2018 (Bruker, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2853
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.598
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.300
_diffrn_reflns_theta_min         5.934
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       Prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
; 
 Flack x determined using 116 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1068
_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^)+(0.0213P)^2^+2.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.221
_reflns_Friedel_fraction_full    0.220
_reflns_Friedel_fraction_max     0.218
_reflns_number_gt                877
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05181e2.cif
_cod_data_source_block           L2
_cod_depositor_comments
'Adding full bibliography for 7063651--7063658.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7063653
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              44242
_shelx_hkl_checksum              23810