Structurally Modified Dipyrazinylpyridine-Based Homoleptic Cu(II) Complexes: Comparative Cytotoxic Evaluation in Breast Cancer Cell Lines
Roy, Indrajit; Karthikeyan, L.; Deb, Sourav; Rathnam, Sharan Shanmuga Vuppaladadium; Jangra, Jitender; Patra, Snehashish; Roy, Anindya; Maji, Somnath; Dalton Transactions  (2025) –; doi:10.1039/D5DT01877C

data_7719524
_publ_section_title
;
 Structurally Modified Dipyrazinylpyridine-Based Homoleptic Cu(II)
 Complexes: Comparative Cytotoxic Evaluation in Breast Cancer Cell Lines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01877C
_journal_year                    2025
_chemical_formula_moiety         'C62 H44 Cu N12, 2(Cl O4), 1[CH4O], 1[C2H3N]'
_chemical_formula_sum            'C65 H51 Cl2 Cu N13 O9'
_chemical_formula_weight         1292.662
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.844(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.429(4)
_cell_length_b                   9.3917(17)
_cell_length_c                   34.572(6)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.159
_cell_measurement_theta_min      2.189
_cell_volume                     6069(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.9945
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            76847
_diffrn_reflns_point_group_measured_fraction_full 0.9945
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.18
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.6180.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             2672.327
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.0395
_refine_diff_density_min         -0.9404
_refine_diff_density_rms         0.1055
_refine_ls_d_res_high            0.7900
_refine_ls_d_res_low             9.3453
_refine_ls_goodness_of_fit_ref   1.0433
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0433
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+9.4762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2113
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                7876
_reflns_number_total             12827
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01877c2.cif
_cod_data_source_block           mo_SNM_IR_EXP225
_cod_original_cell_volume        6068.7(19)
_cod_original_formula_sum        'C65 H51 Cl2 Cu1 N13 O9'
_cod_database_code               7719524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C2(H2), C19(H19), C6(H6), C49(H49), C9(H9), C36(H36), C8(H8),
 C5(H5), C37(H37), C46(H46), C44(H44), C12(H12), C40(H40), C39(H39), C14(H14),
 C10(H10), C43(H43), C52(H52), C48(H48), C16(H16), C42(H42), C27(H27), C11(H11),
  C31(H31), C21(H21), C53(H53), C56(H56), C23(H23), C58(H58), C47(H47),
 C22(H22), C62(H62), C15(H15), C25(H25), C30(H30), C28(H28), C24(H24), C29(H29),
  C60(H60), C55(H55), C59(H59), C54(H54), C61(H61)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'