Chirality-controlled biomolecular recognition in Cu(I) metallodrugs: the first enantiomorphic CuP<sub>2</sub>O<sub>2</sub> systems with dual DNA/LOX activity.
Hadjikakou, S. K.; Koufou, T. M.; Banti, C. N.; Tsoureas, N.; Raptopoulou, C. P.; Psycharis, V.; Mitsopoulou, C. A.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3687–3702; doi:10.1039/d5dt02906f

data_7720510
_publ_section_title
;
 Chirality-controlled biomolecular recognition in Cu(I) metallodrugs: the
 first enantiomorphic CuP<sub>2</sub>O<sub>2</sub> systems with dual
 DNA/LOX activity.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3687
_journal_page_last               3702
_journal_paper_doi               10.1039/d5dt02906f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C66 H70.5 Cu N2 O4.25 P3'
_chemical_formula_weight         1116.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5498(11)
_cell_length_b                   11.0860(6)
_cell_length_c                   23.7143(12)
_cell_measurement_reflns_used    61214
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.23
_cell_volume                     5887.9(5)
_computing_cell_refinement       'CrystalClear, Rigaku MSC< 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC< 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC< 2005'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.223
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       paralelepiped
_exptl_crystal_F_000             2354
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 4235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         12832
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+5.9825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10510
_reflns_number_total             12832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02906f2.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C66 H70.50 Cu N2 O4.25 P3'
_cod_database_code               7720510
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2014/6
_shelx_res_checksum              80812