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_7720508
_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         '1(C42.004 H42.004 Cu N O3 P2)'
_chemical_formula_sum            'C42 H42 Cu N O3 P2'
_chemical_formula_weight         734.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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
;
2025-09-04 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5014(11)
_cell_length_b                   10.9874(8)
_cell_length_c                   33.168(2)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.19
_cell_volume                     7471.3(8)
_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  'Bruker D8-Ventrure 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  0.1246
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            405166
_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         28.309
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'ImS Diamond'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.9218.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.056(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         18584
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+8.3461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16927
_reflns_number_total             18584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02906f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7471.3(9)
_cod_database_code               7720508
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.860
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.944(13)
 0.056(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C60-C62 \\sim C65-C63
 with sigma of 0.04
 C57-C59 \\sim C68-C66
 with sigma of 0.04
 C56-C62 \\sim C69-C63
 with sigma of 0.04
 C61-C62 \\sim C64-C63
 with sigma of 0.02
 C60-C59 \\sim C65-C66
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C68) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C57A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C62) = Uanis(C63)
Uanis(C42) = Uanis(C43)
Uanis(C66) = Uanis(C59)
Uanis(C45) = Uanis(C36)
Uanis(C48) = Uanis(C49)
Uanis(C58) = Uanis(C56A)
Uanis(C67) = Uanis(C69)
Uanis(C57) = Uanis(C68)
Uanis(C65) = Uanis(C60)
5. Rigid body (RIGU) restrains
 C68, C67, C69, C64, C65, C66, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C46, C48, C38, C42, C40, C45, C41, C47, C49, C1, C44, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C61, C60, C59, C58, C57, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C68, C66, C67, C65, H65, C64, C69, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62A, C58A, C56A, H56A, C61A, C60A, C59A, C57A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C56, C57, C58, C59, H59, C60, C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 1*[Sof(C56)+Sof(H56)+Sof(C57)+Sof(C58)+Sof(H58)+Sof(C59)+Sof(H59)+Sof(C60)+
 Sof(H60)+Sof(C61)+Sof(C62)+Sof(H62A)+Sof(H62B)+Sof(H62C)]+1*[Sof(C67)+Sof(H67)+
 Sof(C66)+Sof(H66)+Sof(C65)+Sof(H65)+Sof(C64)+Sof(C69)+Sof(H69)+Sof(C68)+
 Sof(C63)+Sof(H63A)+Sof(H63B)+Sof(H63C)]+1*[Sof(C62A)+Sof(H62D)+Sof(H62E)+
 Sof(H62F)+Sof(C58A)+Sof(H58A)+Sof(C57A)+Sof(C56A)+Sof(H56A)+Sof(C61A)+
 Sof(C60A)+Sof(H60A)+Sof(C59A)+Sof(H59A)]=1 with esd of 0.001
 Sof(C45)=Sof(C41)=Sof(H41)=Sof(C47)=Sof(H47)=Sof(C49)=Sof(H49)=Sof(C1)=
 Sof(C44)=Sof(H44)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(C36)=Sof(C37)=Sof(H37)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=Sof(C38)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C40)=Sof(H40)=FVAR(1)
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
 Sof(C67)=Sof(H67)=Sof(C66)=Sof(H66)=Sof(C65)=Sof(H65)=Sof(C64)=Sof(C69)=
 Sof(H69)=Sof(C68)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(3)
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C58A)=Sof(H58A)=Sof(C57A)=
 Sof(C56A)=Sof(H56A)=Sof(C61A)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=FVAR(4)
7.a Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C62A(H62D,H62E,H62F)
7.b Aromatic/amide H refined with riding coordinates:
 C78(H78), C5(H5), C14(H14), C34(H34), C53(H53), C6(H6), C79(H79), C97(H97),
 C3(H3), C82(H82), C51(H51), C88(H88), C89(H89), C54(H54), C7(H7), C19(H19),
 C21(H21), C32(H32), C31(H31), C85(H85), C70(H70), C12(H12), C10(H10), C96(H96),
  C30(H30), C72(H72), C17(H17), C18(H18), C92(H92), C37(H37), C87(H87),
 C23(H23), C74(H74), C80(H80), C95(H95), C73(H73), C27(H27), C11(H11), C55(H55),
  C46(H46), C24(H24), C25(H25), C48(H48), C40(H40), C41(H41), C47(H47),
 C49(H49), C44(H44), C56(H56), C58(H58), C59(H59), C60(H60), C67(H67), C66(H66),
  C65(H65), C69(H69), C58A(H58A), C56A(H56A), C60A(H60A), C59A(H59A)
7.c Fitted hexagon refined as free rotating group:
 C67(C66,C65,C64,C69,C68)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C94(H94A,H94B,H94C), C83(H83A,H83B,
 H83C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C76(H76A,H76B,H76C), C90(H90A,
 H90B,H90C), C02J(H02A,H02B,H02C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'