Ru(II)-arene azole complexes as anti-amyloid-β agents.
Hacker, Ryan M.; Grimard, Daniela M.; Morgan, Katie A.; Saleh, Eaman; Wrublik, Morgan M.; Meiss, Cade J.; Kant, Caitlyn C.; Jones, Marjorie A.; Brennessel, William W.; Webb, Michael I.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18845–18855; doi:10.1039/d4dt01740d

data_7716796
_publ_section_title
;
 Ru(II)-arene azole complexes as anti-amyloid-&#x3b2; agents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18845
_journal_page_last               18855
_journal_paper_doi               10.1039/d4dt01740d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H18 Cl2 N2 O Ru'
_chemical_formula_sum            'C13 H18 Cl2 N2 O Ru'
_chemical_formula_weight         390.26
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4651(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.84141(5)
_cell_length_b                   8.20452(6)
_cell_length_c                   18.14037(10)
_cell_measurement_reflns_used    12718
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9760
_cell_measurement_theta_min      4.8900
_cell_volume                     1455.412(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_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, 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 0.997
_diffrn_measured_fraction_theta_max 0.977
_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     -9.00  28.00   0.50    0.05    --  -47.28  19.00-150.00   74
  2  \w     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -90.00   74
  3  \w     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -60.00   74
  4  \w     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00   74
  5  \w     -9.00  28.00   0.50    0.05    --  -47.28  19.00  60.00   74
  6  \w    -88.00 -21.00   0.50    0.09    --  -91.75 129.00 -53.00  134
  7  \w    -89.00 -15.00   0.50    0.05    --  -47.28 129.00 -53.00  148
  8  \w   -155.00 -63.00   0.50    0.09    --  -91.75-141.00  61.00  184
  9  \w   -119.00 -63.00   0.50    0.05    --  -47.28-141.00  61.00  112
 10  \w   -118.00 -71.00   0.50    0.05    --  -47.28-129.00-126.00   94
 11  \w     42.00  83.00   0.50    0.09    --  113.25 -61.00 -60.00   82
 12  \w     43.00  69.00   0.50    0.09    --  113.25 -61.00   0.00   52
 13  \w     42.00  67.00   0.50    0.09    --  113.25 -61.00  30.00   50
 14  \w     42.00  83.00   0.50    0.09    --  113.25 -61.00 -90.00   82
 15  \w     42.00  83.00   0.50    0.09    --  113.25 -61.00-120.00   82
 16  \w     42.00  83.00   0.50    0.09    --  113.25 -61.00-150.00   82
 17  \w     47.00 106.00   0.50    0.09    --  113.25 -94.00-180.00  118
 18  \w     43.00 114.00   0.50    0.09    --  113.25-129.00-126.00  142
 19  \w     37.00  96.00   0.50    0.05    --   47.28-129.00-126.00  118
 20  \w     44.00 111.00   0.50    0.09    --  113.25-125.00-180.00  134
 21  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00-150.00  128
 22  \w     42.00 106.00   0.50    0.09    --  113.25 -94.00 -90.00  128
 23  \w     44.00 111.00   0.50    0.09    --  113.25-125.00   0.00  134
 24  \w     43.00 123.00   0.50    0.09    --  113.25-141.00  61.00  160
 25  \w     43.00 104.00   0.50    0.05    --   47.28-141.00  61.00  122
 26  \w     66.00 146.00   0.50    0.09    --  113.25   0.00  60.00  160
 27  \w     84.00 173.00   0.50    0.09    --  113.25 141.00 118.00  178
 28  \w     95.00 178.00   0.50    0.09    --  113.25 125.00  30.00  166
 29  \w     93.00 178.00   0.50    0.09    --  113.25 129.00 -53.00  170
 30  \w     95.00 178.00   0.50    0.09    --  113.25 125.00 -90.00  166
 31  \w     41.00 178.00   0.50    0.09    --  113.25   0.00 -60.00  274
;
_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      -0.0194338000
_diffrn_orient_matrix_UB_12      0.0004810000
_diffrn_orient_matrix_UB_13      0.0830946000
_diffrn_orient_matrix_UB_21      -0.0068302000
_diffrn_orient_matrix_UB_22      -0.1875813000
_diffrn_orient_matrix_UB_23      -0.0006399000
_diffrn_orient_matrix_UB_31      0.1561890000
_diffrn_orient_matrix_UB_32      -0.0081635000
_diffrn_orient_matrix_UB_33      0.0200023000
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18727
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.230
_diffrn_reflns_theta_min         4.896
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0229P)^2^+2.2512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3042
_reflns_number_total             3119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01740d2.cif
_cod_data_source_block           genmw04
_cod_depositor_comments
'Adding full bibliography for 7716796--7716798.cif.'
_cod_original_cell_volume        1455.411(15)
_cod_database_code               7716796
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.596
_shelx_estimated_absorpt_t_min   0.214
_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), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              97548
_shelx_hkl_checksum              22575
_olex2_submission_original_sample_id genmw04
_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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.735