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_7719523
_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
'C42 H36 Cu N12, 2(Cl O4), C2 H3 N, 1[H2O], 1[C2H3N]'
_chemical_formula_sum            'C46 H44 Cl2 Cu N14 O9'
_chemical_formula_weight         1071.39
_chemical_name_systematic        'NMe2TPZ-Cu dimer'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-02
_audit_creation_method
;
Olex2 1.5
(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                82.128(7)
_cell_angle_beta                 73.421(7)
_cell_angle_gamma                89.980(8)
_cell_formula_units_Z            2
_cell_length_a                   10.742(3)
_cell_length_b                   15.243(4)
_cell_length_c                   15.742(4)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.959
_cell_measurement_theta_min      2.396
_cell_volume                     2445.1(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker apex photon IV'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.727
_diffrn_reflns_theta_min         1.980
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1167 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.7410.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       cube
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0062(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0969P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5684
_reflns_number_total             10370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01877c2.cif
_cod_data_source_block           mo_snm_ir_nme2tpzcudimer_a
_cod_original_cell_volume        2445.2(11)
_cod_database_code               7719523
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C2(H2), C23(H23), C19(H19), C40(H40), C42(H42), C13(H13), C30(H30),
 C27(H27), C26(H26), C36(H36), C16(H16), C41(H41), C9(H9), C29(H29), C12(H12),
 C38(H38), C14(H14), C11(H11), C37(H37), C15(H15), C8(H8), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29966
_shelx_hkl_checksum              66028
_shelx_fab_checksum              12192
_olex2_exptl_crystal_mounting_method 'using a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'