Copper(ii) complexes with a hybrid phosphinyl-phenanthroline ligand: synthesis, crystal structures and effect of phosphinyl functionalization on the cytotoxicity
Savinykh, P. E.; Golubeva, Yu. A.; Smirnova, K. S.; Klyushova, L. S.; Sadykov, E. H.; Artem’ev, A. V.; Lider, E. V.; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03235K

data_7064185
_publ_section_title
;
 Copper(ii) complexes with a hybrid phosphinyl-phenanthroline ligand:
 synthesis, crystal structures and effect of phosphinyl functionalization
 on the cytotoxicity
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03235K
_journal_year                    2026
_chemical_formula_moiety
'2(C24 H17 Cl2 Cu N2 O P), 0.5(H2 O2), 2(C2 H6 O)'
_chemical_formula_sum            'C52 H47 Cl4 Cu2 N4 O5 P2'
_chemical_formula_weight         1138.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2025-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.544(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2356(16)
_cell_length_b                   14.0647(9)
_cell_length_c                   17.0070(11)
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      70.216
_cell_measurement_theta_min      4.081
_cell_volume                     4975.8(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14216
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.235
_diffrn_reflns_theta_min         4.081
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8361.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.091
_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     317
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+9.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3843
_reflns_number_total             4671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03235k2.cif
_cod_data_source_block           npo-9
_cod_database_code               7064185
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C26-C25
 1.45 with sigma of 0.02
 C25-C26
 1.45 with sigma of 0.002
3. Others
 Fixed Sof: H2A(0.5)
4.a Free rotating group:
 O2(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C15(H15), C22(H22), C6(H6), C17(H17), C21(H21), C2(H2),
 C4(H4), C18(H18), C3(H3), C12(H12), C8(H8), C5(H5), C10(H10), C9(H9), C11(H11)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_shelx_res_checksum              81821
_shelx_hkl_checksum              56492
_olex2_submission_special_instructions 'No special instructions were received'