Antiproliferative activity of a series of copper(II) complexes derived from a furan-containing <i>N</i>-acylhydrazone: monomers, dimers, charge status, and cell mechanistic studies on triple negative breast cancer cells.
Espindola-Moreno, Olivia; da Silva Moura, Fagner; Santa Maria de la Parra, Lucía; Stellet, Carolina; Serna, Jilder D. P.; Diniz, Renata; Rey, Nicolás A; León, Ignacio E; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3872–3886; doi:10.1039/d4dt03445g

data_7717949
_publ_section_title
;
 Antiproliferative activity of a series of copper(II) complexes derived
 from a furan-containing <i>N</i>-acylhydrazone: monomers, dimers, charge
 status, and cell mechanistic studies on triple negative breast cancer
 cells.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3872
_journal_page_last               3886
_journal_paper_doi               10.1039/d4dt03445g
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13 H11 Cu N3 O6, H2 O'
_chemical_formula_sum            'C13 H13 Cu N3 O7'
_chemical_formula_weight         386.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-11T13:03:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                61.876(3)
_cell_angle_beta                 84.9892(18)
_cell_angle_gamma                81.5888(15)
_cell_formula_units_Z            2
_cell_length_a                   7.16087(11)
_cell_length_b                   10.7439(2)
_cell_length_c                   11.0077(3)
_cell_measurement_temperature    299.15
_cell_volume                     738.69(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.657
_diffrn_reflns_theta_min         4.556
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'ligh blue'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          1.247
_refine_ls_shift/su_mean         0.117
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+7.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.239
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0
_reflns_number_gt                2937
_reflns_number_total             3153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03445g2.cif
_cod_data_source_block           cuh2b2-no3_auto
_cod_depositor_comments          'Adding full bibliography for 7717949.cif.'
_cod_original_cell_volume        738.70(3)
_cod_database_code               7717949
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_exptl_absorpt_empirical_full_max 2.990
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              65496
_olex2_submission_special_instructions 'No special instructions were received'