Investigation of enzyme inhibition, serum protein protective effects, and molecular docking studies of mixed-ligand ruthenium(ii) polypyridyl complexes
Khatkar, Sunita; Dubey, Santosh Kumar; Trivedi, Manoj; Vashisth, Chanchal; Devi, Neeru; Raghav, Neera; Sharma, Meenakshi; Rajamoni, Jagan; New Journal of Chemistry 49 (2025) 1440–1450; doi:10.1039/D4NJ04773G

data_7063577
_publ_section_title
;
 Investigation of enzyme inhibition, serum protein protective effects, and
 molecular docking studies of mixed-ligand ruthenium(ii) polypyridyl
 complexes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1440
_journal_page_last               1450
_journal_paper_doi               10.1039/D4NJ04773G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C28 H20 N8 Ru S2'
_chemical_formula_weight         633.71
_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
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-12-01 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4346(3)
_cell_length_b                   8.91820(10)
_cell_length_c                   17.5800(2)
_cell_measurement_reflns_used    25429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1070
_cell_measurement_theta_min      1.9180
_cell_volume                     2636.32(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics
'OLEX2 (Dolomanov, et al., 2009), Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0352P)^2^+0.9789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4277
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04773g5.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7063577.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063577
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              29067
_shelx_hkl_checksum              74416