Functionalized nitro-piperonal thiosemicarbazone based ruthenium(ii)–arene complexes for DNA interaction, anticancer and flow cytometry studies
Vadakkedathu Palakkeezhillam, Vishnunarayanan Namboothiri; Haribabu, Jebiti; Karthik, K. S.; Suresh Kumar, Vaishnu; Manakkadan, Vipin; Rasin, Puthiyavalappil; Garg, Mohith; Arulraj, Arunachalam; Moraga, Daniel; Sreekanth, Anandaram; New Journal of Chemistry 49 (2025) 11531–11547; doi:10.1039/D5NJ00749F

data_7063848
_publ_section_title
;
 Functionalized nitro-piperonal thiosemicarbazone based
 ruthenium(ii)--arene complexes for DNA interaction, anticancer and flow
 cytometry studies
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11531
_journal_page_last               11547
_journal_paper_doi               10.1039/D5NJ00749F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C23 H27 Cl N4 O5 Ru S'
_chemical_formula_sum            'C23 H27 Cl N4 O5 Ru S'
_chemical_formula_weight         608.06
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-07 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.586(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8239(8)
_cell_length_b                   14.3869(8)
_cell_length_c                   14.0803(7)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.912
_cell_measurement_theta_min      5.663
_cell_volume                     2482.0(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28699
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.544
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0303P)^2^+4.6878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5105
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00749f6.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063847--7063848.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063848
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              26693