A Ru(ii)-arene complex with promising anti-Aβ activity.
Hacker, Ryan M.; Smith, Jacob J.; Platt, David C.; Loughlin, Maria I.; Grabowski, Emma N.; Brennessel, William W.; Jones, Marjorie A.; Webb, Michael I.; RSC advances 16 (2026) 7056–7065; doi:10.1039/d5ra08313c

data_7251729
_publ_section_title
;
 A Ru(ii)-arene complex with promising anti-A&#x3b2; activity.
;
_journal_issue                   8
_journal_name_full               'RSC advances'
_journal_page_first              7056
_journal_page_last               7065
_journal_paper_doi               10.1039/d5ra08313c
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C22 H24 Cl N4 Ru, F6 P, 2.098(H2 O)'
_chemical_formula_sum            'C22 H28.19 Cl F6 N4 O2.1 P Ru'
_chemical_formula_weight         663.77
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-23
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-09-19 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.4700(10)
_cell_angle_beta                 93.5520(10)
_cell_angle_gamma                95.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.09210(10)
_cell_length_b                   12.31010(10)
_cell_length_c                   15.07760(10)
_cell_measurement_reflns_used    28899
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.7540
_cell_measurement_theta_min      3.0190
_cell_volume                     1268.51(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.114a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.114a 64-bit (release 13-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.114a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_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     25.00 120.00   0.50    0.05    --   47.40  77.00-150.00  190
  2  \w     25.00 120.00   0.50    0.05    --   47.40  77.00 -90.00  190
  3  \w     25.00 120.00   0.50    0.05    --   47.40  77.00   0.00  190
  4  \w     25.00 120.00   0.50    0.05    --   47.40  77.00  30.00  190
  5  \w     33.00 120.00   0.50    0.05    --   47.40  57.00   0.00  174
  6  \w     35.00 120.00   0.50    0.05    --   47.40  38.00-180.00  170
  7  \w     33.00 120.00   0.50    0.05    --   47.40  57.00-120.00  174
  8  \w     25.00 120.00   0.50    0.05    --   47.40  77.00  90.00  190
  9  \w     25.00 120.00   0.50    0.05    --   47.40  77.00 150.00  190
 10  \w     33.00 120.00   0.50    0.05    --   47.40  57.00 120.00  174
 11  \w     95.00 178.00   0.50    0.09    --  113.25 125.00  90.00  166
 12  \w     95.00 178.00   0.50    0.09    --  113.25 125.00 120.00  166
 13  \w    101.00 178.00   0.50    0.09    --  113.25  88.00 173.00  154
 14  \w     97.00 178.00   0.50    0.09    --  113.25  61.00  60.00  162
 15  \w     97.00 178.00   0.50    0.09    --  113.25  61.00-120.00  162
 16  \w     97.00 178.00   0.50    0.09    --  113.25  61.00-120.00  162
 17  \w    101.00 178.00   0.50    0.09    --  113.25  45.00-150.00  154
 18  \w    101.00 178.00   0.50    0.09    --  113.25  30.00-120.00  154
 19  \w    101.00 178.00   0.50    0.09    --  113.25  45.00 -90.00  154
 20  \w    100.00 178.00   0.50    0.09    --  113.25  15.00-180.00  156
 21  \w    101.00 178.00   0.50    0.09    --  113.25  30.00 -30.00  154
 22  \w    101.00 178.00   0.50    0.09    --  113.25  30.00  30.00  154
 23  \w    100.00 178.00   0.50    0.09    --  113.25  15.00 150.00  156
 24  \w     42.00 141.00   0.50    0.09    --  113.25 -88.00  56.00  198
 25  \w     42.00 111.00   0.50    0.09    --  113.25-125.00  90.00  138
 26  \w     42.00 111.00   0.50    0.09    --  113.25-125.00  90.00  138
 27  \w     42.00 111.00   0.50    0.09    --  113.25-125.00   0.00  138
 28  \w     42.00 111.00   0.50    0.09    --  113.25-125.00   0.00  138
 29  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00  60.00  128
 30  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00 -30.00  128
 31  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00  30.00  128
 32  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00 -60.00  128
 33  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00 -60.00  128
 34  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00-120.00  128
 35  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00-150.00  128
 36  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00-180.00  128
 37  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00-180.00   84
 38  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00-150.00   84
 39  \w     42.00 136.00   0.50    0.09    --  113.25 -77.00  90.00  188
 40  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00 150.00   84
 41  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00  90.00   84
 42  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00 120.00   84
 43  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00  60.00   84
 44  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00 -30.00   84
 45  \w     42.00  84.00   0.50    0.09    --  113.25 -61.00 -90.00   84
 46  \w     34.00  95.00   0.50    0.05    --   47.40-125.00-180.00  122
 47  \w    -21.00  75.00   0.50    0.05    --   47.40 -88.00  56.00  192
 48  \w    -21.00  75.00   0.50    0.05    --   47.40 -88.00  56.00  192
 49  \w   -163.00 -69.00   0.50    0.09    --  -91.75 -77.00-180.00  188
 50  \w   -163.00 -69.00   0.50    0.09    --  -91.75 -76.00 -52.92  188
 51  \w   -163.00 -69.00   0.50    0.09    --  -91.75 -77.00   0.00  188
 52  \w   -163.00 -70.00   0.50    0.09    --  -91.75 -75.00 101.43  186
 53  \w   -163.00 -79.00   0.50    0.09    --  -91.75 -88.00  56.00  168
 54  \w   -163.00 -83.00   0.50    0.09    --  -91.75 -94.00 150.00  160
 55  \w   -163.00 -83.00   0.50    0.09    --  -91.75 -94.00 150.00  160
 56  \w   -119.00 -73.00   0.50    0.05    --  -47.40-125.00-150.00   92
 57  \w   -119.00 -73.00   0.50    0.05    --  -47.40-125.00-180.00   92
 58  \w     -9.00  28.00   0.50    0.05    --  -47.40  19.00  60.00   74
 59  \w    -30.00  26.00   0.50    0.05    --  -47.40  38.00  30.00  112
 60  \w    -61.00 -19.00   0.50    0.09    --  -91.75  61.00 -60.00   84
 61  \w    -30.00  26.00   0.50    0.05    --  -47.40  38.00 -90.00  112
 62  \w    -54.00  25.00   0.50    0.05    --  -47.40  57.00 150.00  158
 63  \w    -75.00  25.00   0.50    0.05    --  -47.40  88.00 173.00  200
 64  \w    -75.00  25.00   0.50    0.05    --  -47.40  88.00 173.00  200
 65  \w   -119.00 -19.00   0.50    0.09    --  -91.75  88.00 173.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1935380000
_diffrn_orient_matrix_UB_12      -0.0141156000
_diffrn_orient_matrix_UB_13      -0.0396478000
_diffrn_orient_matrix_UB_21      0.0745489000
_diffrn_orient_matrix_UB_22      -0.0356830000
_diffrn_orient_matrix_UB_23      0.0858031000
_diffrn_orient_matrix_UB_31      -0.0709862000
_diffrn_orient_matrix_UB_32      -0.1238055000
_diffrn_orient_matrix_UB_33      -0.0468171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.114
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.114a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00121(9)
_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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0254P)^2^+2.7085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5328
_reflns_number_total             5429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra08313c2.cif
_cod_data_source_block           genmw18
_cod_original_formula_sum        'C22 H28.19 Cl F6 N4 O2.10 P Ru'
_cod_database_code               7251729
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C22H28ClF6N4O2PRu
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.367
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name GENMW18.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O3)=Sof(H3C)=Sof(H3D)=FVAR(1)
3.a Free rotating group:
 O3(H3C,H3D)
3.b Ternary CH refined with riding coordinates:
 C7(H7)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              52542
_olex2_submission_original_sample_id genmw18
_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.796