Mononuclear copper(II) complexes with polypyridyl ligands: synthesis, characterization, DNA interactions/cleavages and <i>in vitro</i> cytotoxicity towards human cancer cells.
Muley, Arabinda; Kumbhakar, Sadananda; Raut, Rajnikant; Mathur, Shobhit; Roy, Indrajit; Saini, Taruna; Misra, Ashish; Maji, Somnath; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11697–11712; doi:10.1039/d4dt00984c

data_7716331
_publ_section_title
;
 Mononuclear copper(II) complexes with polypyridyl ligands: synthesis,
 characterization, DNA interactions/cleavages and <i>in vitro</i>
 cytotoxicity towards human cancer cells.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11697
_journal_page_last               11712
_journal_paper_doi               10.1039/d4dt00984c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.8(C26 H24 Cu N6), 1.6(Cl O4)'
_chemical_formula_sum            'C20.8 H19.2 Cl1.6 Cu0.8 N4.8 O6.4'
_chemical_formula_weight         546.36
_chemical_name_systematic        '[Cu(MePBITA)]2ClO4'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.713(2)
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   15.9793(4)
_cell_length_b                   9.6309(2)
_cell_length_c                   18.7031(4)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.5610
_cell_measurement_theta_min      2.4680
_cell_volume                     2852.27(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.865
_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     64.00  92.00   1.00   16.56    --   19.72 178.00 -90.00   28
  2  \w    -50.00  75.00   1.00   16.56    --   19.72   0.00 -90.00  125
  3  \w     -6.00  64.00   1.00   16.56    --   19.72  38.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.024
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_preparation       'Cu(ClO4)2.6H2O + MePBITA in MeOH'
_exptl_crystal_recrystallization_method 'MeOH solvent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+2.4872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4181
_reflns_number_total             6573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00984c2.cif
_cod_data_source_block           exp_9902
_cod_depositor_comments
'Adding full bibliography for 7716330--7716331.cif.'
_cod_original_formula_sum        'C20.80 H19.20 Cl1.60 Cu0.80 N4.80 O6.40'
_cod_database_code               7716331
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O9(0.65) O8(0.45) O6(0.55) O10(0.35)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C7(H7A,H7B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C25(H25), C2(H2), C4(H4), C15(H15), C24(H24), C22(H22),
 C11(H11), C17(H17), C3(H3), C9(H9), C16(H16), C23(H23), C10(H10)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              59860
_shelx_hkl_checksum              4628
_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
;