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_7064184
_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         'C24 H17 Br2 Cu N2 O P'
_chemical_formula_sum            'C24 H17 Br2 Cu N2 O P'
_chemical_formula_weight         603.72
_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
_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                 108.818(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6177(13)
_cell_length_b                   15.4777(13)
_cell_length_c                   12.2452(14)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.2240
_cell_measurement_theta_min      3.0760
_cell_volume                     2263.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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_environment      air
_diffrn_ambient_temperature      291(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  38.00   0.25   55.00    --   10.66  77.00  30.00  220
  2  \w    -26.00  28.00   0.25   55.00    --   10.66 -38.00  30.00  216
  3  \w    -30.00  38.00   0.25   55.00    --   10.66 -77.00 -90.00  272
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343583000
_diffrn_orient_matrix_UB_12      -0.0233903000
_diffrn_orient_matrix_UB_13      0.0254739000
_diffrn_orient_matrix_UB_21      0.0483262000
_diffrn_orient_matrix_UB_22      -0.0149752000
_diffrn_orient_matrix_UB_23      0.0438958000
_diffrn_orient_matrix_UB_31      -0.0022407000
_diffrn_orient_matrix_UB_32      0.0363666000
_diffrn_orient_matrix_UB_33      0.0344021000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10077
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'brownish green'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3479
_reflns_number_total             4974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03235k2.cif
_cod_data_source_block           npo4_auto
_cod_database_code               7064184
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CuBr2C10H10N2PO2
_shelx_estimated_absorpt_t_max   0.683
_shelx_estimated_absorpt_t_min   0.546
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C14(H14), C11(H11), C16(H16), C00K(H00K), C4(H4), C19(H19),
 C2(H2), C17(H17), C20(H20), C21(H21), C10(H10), C3(H3), C7(H7), C9(H9), C8(H8)
;
_shelx_res_checksum              73004
_shelx_hkl_checksum              93936
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.879