Evaluation of biomolecular interactions and in vitro cytotoxic activity of mononuclear and polymeric copper(ii)-based complexes against triple-negative breast cancer cells
Mantoo, Imtiyaz Ahmad; Prasad, Chandra Prakash; Yousuf, Imtiyaz; New Journal of Chemistry 49 (2025) 3351–3364; doi:10.1039/D4NJ04052J

data_7063635
_publ_section_title
;
 Evaluation of biomolecular interactions and in vitro cytotoxic activity
 of mononuclear and polymeric copper(ii)-based complexes against
 triple-negative breast cancer cells
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3351
_journal_page_last               3364
_journal_paper_doi               10.1039/D4NJ04052J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C19 H10 Cu N O5, C2 H8 N, C3 H7 N O'
_chemical_formula_sum            'C24 H25 Cu N3 O6'
_chemical_formula_weight         515.028
_chemical_name_systematic        mi401
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_audit_creation_date             2024-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-09 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8760(4)
_cell_length_b                   18.7017(6)
_cell_length_c                   24.0350(7)
_cell_measurement_reflns_used    20008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      2.3320
_cell_volume                     4439.2(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.00
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9694
_diffrn_measured_fraction_theta_max 0.9063
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.9694
_diffrn_reflns_Laue_measured_fraction_max 0.9063
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26788
_diffrn_reflns_point_group_measured_fraction_full 0.9694
_diffrn_reflns_point_group_measured_fraction_max 0.9063
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear bluish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             2140.330
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.4841
_refine_diff_density_min         -0.5265
_refine_diff_density_rms         0.0901
_refine_ls_d_res_high            0.7721
_refine_ls_d_res_low             8.7146
_refine_ls_extinction_coef       0.00030(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0150
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+3.1825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                3452
_reflns_number_total             4577
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj04052j2.cif
_cod_data_source_block           mi-402
_cod_depositor_comments
'Adding full bibliography for 7063635--7063636.cif.'
_cod_database_code               7063635
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C16(H16), C15(H15), C2(H2), C3(H3), C5(H5), C8(H8),
 C7(H7), C6(H6), C19(H19)
2.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C21(H21a,H21b,
 H21c)
;
_olex2_submission_original_sample_id MI402
_olex2_submission_special_instructions 'No special instructions were received'