Design and synthesis of bioactive Ru(ii) complexes: antibacterial activity, biocompatibility and biomolecular binding
Bhunya, Debasis; Datta, Riya; Maity, Ribhu; Saha, Alipe; Sen, Sujata; Brandao, Paula; Pattanayak, Satyajit; Maity, Tithi; Sarkar, Keka; Samanta, Bidhan Chandra; RSC Advances 15 (2025) 42573–42587; doi:10.1039/D5RA05336F

data_7251229
_publ_section_title
;
 Design and synthesis of bioactive Ru(ii) complexes: antibacterial
 activity, biocompatibility and biomolecular binding
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              42573
_journal_page_last               42587
_journal_paper_doi               10.1039/D5RA05336F
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H26 Cl N2 Ru S, F6 P'
_chemical_formula_sum            'C19 H26 Cl F6 N2 P Ru S'
_chemical_formula_weight         595.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9070(3)
_cell_length_b                   13.1110(3)
_cell_length_c                   18.3887(5)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      3.81
_cell_volume                     2388.52(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27473
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         3.817
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.8157.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.586
_exptl_crystal_size_min          0.498
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       0.0178(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0281P)^2^+0.4351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4766
_reflns_number_total             4821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra05336f2.cif
_cod_data_source_block           rc_1_0m
_cod_database_code               7251229
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.641
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, H14 of C14, H1 of C1, H16 of C16, H3 of C3, H17 of C17,
  H4 of C4, H13 of C13, All C(H,H,H) groups, All N(H) groups
 At 1.2 times of:
  H11 of C11, H2A of C2
3.a Riding coordinates:
 N2(H2)
3.b Ternary CH refined with riding coordinates:
 C17(H17)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), C16(H16), C2(H2A), C11(H11), C13(H13), C3(H3), C4(H4)
3.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              89025
_olex2_submission_special_instructions 'No special instructions were received'