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_7720509
_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_moiety         'C63 H63 Cu N O3 P3'
_chemical_formula_sum            'C63 H63 Cu N O3 P3'
_chemical_formula_weight         1038.59
_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
_audit_creation_date             2025-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-10 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0146(7)
_cell_length_b                   10.9051(4)
_cell_length_c                   23.8047(7)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.197
_cell_measurement_theta_min      2.405
_cell_volume                     5298.5(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS, Inc, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8-Venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            154228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.155
_diffrn_source                   'ImS Diamond'
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1694 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13168
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10692
_reflns_number_total             13168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02906f2.cif
_cod_data_source_block           2
_cod_database_code               7720509
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.949
_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
 C50-C55 \\sim C50A-C55A \\sim C55-C54 \\sim C55A-C54A \\sim C54-C53 \\sim
C54A-C53A \\sim C53-C52 ~
 C52A-C53A \\sim C52-C51 \\sim C52A-C51A \\sim C51-C50 \\sim C51A-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C50) = Uanis(C50A)
Uanis(C43) = Uanis(C43A)
4. Others
 Sof(C43A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=
 Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C43)=Sof(C48)=Sof(H48)=Sof(C44)=Sof(H44)=Sof(C47)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(H46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(C55A)=Sof(H55A)=
 Sof(C54A)=Sof(C53A)=Sof(H53A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C50)=Sof(C51)=Sof(H51)=Sof(C55)=Sof(H55)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=1-FVAR(3)
 Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C41)=Sof(H41)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C30(H30), C20(H20), C9(H9), C2(H2), C4(H4), C5(H5),
 C10(H10), C19(H19), C13(H13), C18(H18), C34(H34), C11(H11), C013(H013),
 C23(H23), C27(H27), C51(H51), C017(H017), C32(H32), C26(H26), C33(H33),
 C25(H25), C37(H37), C48(H48), C01H(H01H), C01I(H01I), C55(H55), C52(H52),
 C53(H53), C38(H38), C44(H44), C41(H41), C45(H45), C46(H46), C39(H39),
 C48A(H48A), C46A(H46A), C45A(H45A), C44A(H44A), C52A(H52A), C51A(H51A),
 C55A(H55A), C53A(H53A), C41A(H41A), C39A(H39A), C38A(H38A), C37A(H37A)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C35(H35A,H35B,
 H35C), C01J(H01A,H01B,H01C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C),
 C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F), C56A(H56D,H56E,
 H56F), C42A(H42D,H42E,H42F)
;
_olex2_submission_special_instructions 'No special instructions were received'