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_7716330
_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         '2(C25 H22 Cu N6), 4(Cl O4), C H Cl3'
_chemical_formula_sum            'C51 H45 Cl7 Cu2 N12 O16'
_chemical_formula_weight         1457.22
_chemical_name_systematic        Cu(PBITA(ClO4)2
_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             2021-06-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.574(3)
_cell_angle_beta                 104.148(2)
_cell_angle_gamma                94.183(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8527(9)
_cell_length_b                   15.5029(12)
_cell_length_c                   16.7785(12)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.26
_cell_volume                     2980.4(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.211
_diffrn_reflns_theta_min         2.129
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8681.
The \l/2 correction factor is Not present.
;
_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    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_preparation       'CuClO4 + PBITA in MeOH'
_exptl_crystal_recrystallization_method 'MeOH and CHCl3 mix'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0832P)^2^+1.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5954
_reflns_number_total             13198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00984c2.cif
_cod_data_source_block           mo_snm_snk_cupbita_0m
_cod_depositor_comments
'Adding full bibliography for 7716330--7716331.cif.'
_cod_database_code               7716330
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C6(H6A,H6B), C31(H31A,H31B), C38(H38A,H38B),
 C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N12(H12A), C17(H17), C12(H12), C15(H15), C16(H16), C11(H11), C25(H25),
  C29(H29), C9(H9), C26(H26), C4(H4), C1(H1), C24(H24), C37(H37), C22(H22),
 C28(H28), C10(H10), C42(H42), C27(H27), C2(H2), C34(H34), C3(H3), C50(H50),
 C40(H40), C23(H23), C36(H36), C35(H35), C49(H49), C41(H41), C47(H47), C48(H48)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29861
_shelx_hkl_checksum              9563
_olex2_exptl_crystal_mounting_method 'In a cryoloop with mineral oil'
_olex2_submission_original_sample_id CuPBITA(ClO4)2
_olex2_submission_special_instructions 'No special instructions were received'