Para-substituted benzoic acid ruthenium(ii) complexes: structural features modulating cytotoxicity
Dutra, Jocely L.; Marcon, Pedro H. S.; Moselli, Gustavo; Niquini, Fabiano M.; da Costa, João Victor F.; Moraes, Carlos André F.; Braga, Ataualpa A. C.; Ellena, Javier; Batista, Alzir A.; de Araujo-Neto, João Honorato; RSC Advances 16 (2026) 19763–19778; doi:10.1039/D5RA07271A

data_7251887
_publ_section_title
;
 Para-substituted benzoic acid ruthenium(ii) complexes: structural
 features modulating cytotoxicity
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              19763
_journal_page_last               19778
_journal_paper_doi               10.1039/D5RA07271A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C45 H42 N3 O2 P2 Ru, 1[PF6], 0.56[C4H10O]'
_chemical_formula_sum            'C47.24 H47.6 F6 N3 O2.56 P3 Ru'
_chemical_formula_weight         1006.340
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-10 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                106.669(2)
_cell_angle_beta                 97.953(2)
_cell_angle_gamma                90.324(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6936(3)
_cell_length_b                   13.4117(4)
_cell_length_c                   15.3031(4)
_cell_measurement_reflns_used    23920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4280
_cell_measurement_theta_min      3.0370
_cell_volume                     2274.43(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9985
_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    -69.00 118.00   1.00   15.00    --   27.63  54.00-150.00  187
  2  \w    -69.00 118.00   1.00   15.00    --   27.63  54.00  90.00  187
  3  \w    -69.00 118.00   1.00   15.00    --   27.63  54.00  90.00  187
  4  \w    -69.00 118.00   1.00   15.00    --   27.63  54.00  90.00  187
  5  \w    -69.00 118.00   1.00   15.00    --   27.63  54.00 -30.00  187
  6  \w    -69.00 -14.00   1.00   15.00    --   27.63  54.00  30.00   55
  7  \w    -69.00 118.00   1.00   15.00    --   27.63  54.00 150.00  187
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0542852000
_diffrn_orient_matrix_UB_12      0.0274948000
_diffrn_orient_matrix_UB_13      0.0083641000
_diffrn_orient_matrix_UB_21      -0.0268966000
_diffrn_orient_matrix_UB_22      0.0403885000
_diffrn_orient_matrix_UB_23      -0.0154528000
_diffrn_orient_matrix_UB_31      -0.0094535000
_diffrn_orient_matrix_UB_32      0.0258365000
_diffrn_orient_matrix_UB_33      0.0456419000
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74619
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.60
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1029.844
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.4643
_refine_diff_density_min         -0.3705
_refine_diff_density_rms         0.0627
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             7.8382
_refine_ls_goodness_of_fit_ref   1.0656
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0656
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.8375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7578
_reflns_number_total             8620
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ra07271a2.cif
_cod_data_source_block           RuNH2
_cod_original_formula_sum        'C47.24 H47.6 F6 N3 O2.56 P3 Ru1'
_cod_database_code               7251887
_chemical_oxdiff_formula         'Ru1 N3 P3 O2 F6 C55 H60'
_diffrn_oxdiff_ac3_digest_frames
;
01cb7a35c4eb6f22e1e649bea6aa47ee76000254222
;
_diffrn_oxdiff_ac3_digest_hkl
;
01e444f2cc74d9d606a4c0819eafd1a8e2e802
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Rotating group:
 N4(H4a,H4b)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C46(H46), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.941