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_7064186
_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         'C34 H27 Cu N4 O2 P, 2(N O3)'
_chemical_formula_sum            'C34 H27 Cu N6 O8 P'
_chemical_formula_weight         742.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 108.009(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4842(7)
_cell_length_b                   29.141(2)
_cell_length_c                   11.2189(9)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      69.23
_cell_measurement_theta_min      3.03
_cell_volume                     3259.7(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.1030
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23497
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.333
_diffrn_reflns_theta_min         3.033
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0927 after correction.
The Ratio of minimum to maximum transmission is 0.7733.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4584
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03235k2.cif
_cod_data_source_block           npo-11
_cod_original_cell_volume        3259.6(4)
_cod_database_code               7064186
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C20(H20), C3(H3), C25(H25), C34(H34), C5(H5), C23(H23), C24(H24),
 C6(H6), C26(H26), C10(H10), C28(H28), C14(H14), C8(H8), C21(H21), C22(H22),
 C33(H33), C18(H18), C9(H9), C27(H27), C31(H31), C15(H15), C17(H17), C16(H16),
 C32(H32)
;
_shelx_res_checksum              36546
_shelx_hkl_checksum              36273
_olex2_submission_special_instructions 'No special instructions were received'