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_7251728
_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         'C24 H26 Cl N2 O2 Ru, F6 P'
_chemical_formula_sum            'C24 H26 Cl F6 N2 O2 P Ru'
_chemical_formula_weight         655.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-09
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-05-09 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.44500(10)
_cell_length_b                   14.88420(10)
_cell_length_c                   23.39920(10)
_cell_measurement_reflns_used    29503
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7320
_cell_measurement_theta_min      3.6010
_cell_volume                     5030.88(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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    -11.00  28.00   0.50    0.16    --  -47.28  19.00 120.00   78
  2  \w    -11.00  28.00   0.50    0.16    --  -47.28  19.00 150.00   78
  3  \w    -11.00  28.00   0.50    0.16    --  -47.28  19.00  60.00   78
  4  \w    -11.00  28.00   0.50    0.16    --  -47.28  19.00 -90.00   78
  5  \w    -11.00  28.00   0.50    0.16    --  -47.28  19.00-150.00   78
  6  \w   -120.00 -35.00   0.50    0.16    --  -47.28 -38.00 -30.00  170
  7  \w   -119.00 -27.00   0.50    0.16    --  -47.28 -71.00 126.00  184
  8  \w   -119.00 -86.00   0.50    0.16    --  -47.28 -57.00  60.00   66
  9  \w    -85.00 -19.00   0.50    0.64    --  -91.75  71.00-102.00  132
 10  \w    -48.00 -19.00   0.50    0.64    --  -91.75  50.00  75.00   58
 11  \w   -163.00 -78.00   0.50    0.64    --  -91.75 -50.00 -71.00  170
 12  \w   -119.00 -25.00   0.50    0.16    --  -47.28 -77.00-150.00  188
 13  \w   -119.00 -57.00   0.50    0.16    --  -47.28-148.00-105.00  124
 14  \w     44.00 110.00   0.50    0.64    --  113.25-123.00  58.00  132
 15  \w     42.00 106.00   0.50    0.64    --  113.25 -94.00  60.00  128
 16  \w     47.00 128.00   0.50    0.64    --  113.25-148.00-105.00  162
 17  \w     47.00 128.00   0.50    0.64    --  113.25-148.00-105.00  162
 18  \w     42.00  81.00   0.50    0.64    --  113.25 -61.00  30.00   78
 19  \w     42.00  81.00   0.50    0.64    --  113.25 -61.00  90.00   78
 20  \w     42.00  81.00   0.50    0.64    --  113.25 -61.00 120.00   78
 21  \w    101.00 178.00   0.50    0.64    --  113.25  30.00-120.00  154
 22  \w     97.00 178.00   0.50    0.64    --  113.25  61.00  90.00  162
 23  \w     95.00 178.00   0.50    0.64    --  113.25 125.00 150.00  166
;
_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      -0.0829625000
_diffrn_orient_matrix_UB_12      -0.0145469000
_diffrn_orient_matrix_UB_13      0.0403092000
_diffrn_orient_matrix_UB_21      -0.0177128000
_diffrn_orient_matrix_UB_22      0.1020993000
_diffrn_orient_matrix_UB_23      0.0009584000
_diffrn_orient_matrix_UB_31      -0.0646022000
_diffrn_orient_matrix_UB_32      -0.0094340000
_diffrn_orient_matrix_UB_33      -0.0520169000
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.159
_diffrn_reflns_theta_min         3.778
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
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    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.000057(14)
_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   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+6.2898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5069
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra08313c2.cif
_cod_data_source_block           genmw15
_cod_database_code               7251728
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.615
_shelx_estimated_absorpt_t_min   0.402
_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
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b 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)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C)
;
_shelx_res_checksum              6523
_olex2_submission_original_sample_id genmw15
_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.870