Organoruthenium(II) complexes with adamantane-thiourea ligands: structural and biological insights.
Guo, Chi-Xin; Eshaghi Malekshah, Rahime; Chen, Tzu-Yu; Karim, Amir; Chu, Yu-Ting; Shu, En-De; Chiu, Chien-Chih; Chien, Ching-Ming; Hsu, Sodio C. N.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17646–17661; doi:10.1039/d5dt01959a

data_7719636
_publ_section_title
;
 Organoruthenium(II) complexes with adamantane-thiourea ligands:
 structural and biological insights.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17646
_journal_page_last               17661
_journal_paper_doi               10.1039/d5dt01959a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C36 H44 Cl2 N2 O Ru S)'
_chemical_formula_sum            'C72 H88 Cl4 N4 O2 Ru2 S2'
_chemical_formula_weight         1449.52
_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   geom
_audit_creation_date             2025-04-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.825(4)
_cell_angle_beta                 100.765(4)
_cell_angle_gamma                92.538(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7394(5)
_cell_length_b                   12.3484(5)
_cell_length_c                   12.5179(6)
_cell_measurement_reflns_used    19954
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9840
_cell_measurement_theta_min      1.7260
_cell_volume                     1665.63(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    -20.00 100.00   0.50   29.90    --   10.60  57.00  30.00  240
  2  \w    -17.00 100.00   0.50   29.90    --   10.60  82.00  90.00  234
  3  \w    -17.00 100.00   0.50   29.90    --   10.60  82.00 -60.00  234
  4  \w    -79.00  36.00   0.50   29.90    --   10.60 -77.00 120.00  230
  5  \w    -17.00 100.00   0.50   29.90    --   10.60  82.00-150.00  234
  6  \w    -15.00 100.00   0.50   29.90    --   10.60  77.00 150.00  230
  7  \w    -79.00  48.00   0.50   29.90    --   10.60 -37.00  30.00  254
  8  \w    -15.00 100.00   0.50   29.90    --   10.60  77.00 -90.00  230
  9  \w    -17.00 100.00   0.50   29.90    --   10.60  82.00   0.00  234
 10  \w    -16.00  99.00   0.50   29.90    --   10.60  57.00 -90.00  230
 11  \w      9.00  35.00   0.50   29.90    --   10.60  82.00  30.00   52
 12  \w    -12.00  16.00   0.50   29.90    --   10.60  82.00-180.00   56
 13  \w    -14.00  21.00   0.50   29.90    --   10.60  82.00-120.00   70
 14  \w     23.00  71.00   0.50   29.90    --  -10.90  71.00 -62.79   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34205
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.765
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.164
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+1.6584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5046
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01959a2.cif
_cod_data_source_block           exp_2361_auto
_cod_depositor_comments
'Adding full bibliography for 7719633--7719636.cif.'
_cod_original_cell_volume        1665.63(13)
_cod_database_code               7719636
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         K11109-Sodio-B
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33), C7(H7), C31(H31), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C19(H19A,H19B), C29(H29A,H29B), C12(H12A,
 H12B), C34(H34A,H34B), C36(H36A,H36B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C6(H6), C21(H21), C5(H5), C25(H25), C24(H24),
 C14(H14), C23(H23), C18(H18), C17(H17), C22(H22), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              55391
_shelx_hkl_checksum              86609
_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 4.831
_oxdiff_exptl_absorpt_empirical_full_min 0.590