Diacylthioureas - an overlooked class of ligands; the coordination chemistry of diacylated thiourea with platinum(II), palladium(II) and gold(III).
Risi, Matthew C.; Atiga, Simeon; Christopher, Timothy D.; Henderson, William; Saunders, Graham C.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4977–4989; doi:10.1039/d4dt03390f

data_7718107
_publ_section_title
;
 Diacylthioureas - an overlooked class of ligands; the coordination
 chemistry of diacylated thiourea with platinum(II), palladium(II) and
 gold(III).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4977
_journal_page_last               4989
_journal_paper_doi               10.1039/d4dt03390f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H19 Au N4 O2 S'
_chemical_formula_sum            'C18 H19 Au N4 O2 S'
_chemical_formula_weight         552.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5517(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.94247(16)
_cell_length_b                   19.2338(2)
_cell_length_c                   7.50278(9)
_cell_measurement_reflns_used    33414
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1680
_cell_measurement_theta_min      3.5020
_cell_volume                     1807.78(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9726
_diffrn_measured_fraction_theta_max 0.9726
_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     16.00  42.00   0.50    0.10    --   50.00  92.00  18.82   52
  2  \w    -11.00  14.00   0.50    0.10    --   26.00 100.00 162.71   50
  3  \w      4.00  30.00   0.50    0.10    --   38.00  94.00 156.12   52
  4  \w     16.00  41.00   0.50    0.10    --   50.00  92.00 -50.63   50
  5  \w     16.00  41.00   0.50    0.10    --   50.00  92.00-103.76   50
  6  \w     17.00  42.00   0.50    0.10    --   50.00  90.00-146.35   50
  7  \w     17.00  43.00   0.50    0.10    --   50.00  90.00 109.52   52
  8  \w     17.00  42.00   0.50    0.10    --   50.00  90.00 172.97   50
  9  \w     17.00  42.00   0.50    0.10    --   50.00  90.00  74.21   50
 10  \w      9.00  34.00   0.50    0.10    --   42.00  90.00 -31.32   50
 11  \w    -61.00 -34.00   0.50    0.10    --   14.00 162.00-118.81   54
 12  \w    -62.00 -29.00   0.50    0.10    --   10.00 158.00 -59.02   66
 13  \w     35.00  61.00   0.50    0.10    --   62.00  77.00  -8.08   52
 14  \w     33.00  60.00   0.50    0.10    --   58.00  76.00 -27.81   54
 15  \w     35.00  72.00   0.50    0.10    --   58.00  76.00 -68.71   74
 16  \w     36.00  63.00   0.50    0.10    --   62.00  76.00-152.01   54
 17  \w     79.00 132.00   0.50    0.10    --   58.00  76.00 -68.71  106
 18  \w    117.00 142.00   0.50    0.10    --   66.00  75.00 -96.24   50
 19  \w     41.00  66.00   0.50    0.10    --   66.00  75.00 -96.24   50
 20  \w     36.00  72.00   0.50    0.10    --   62.00  74.00-123.35   72
 21  \w    125.00 178.00   0.50    0.33    --   97.33  19.00  17.00  106
 22  \w     36.00  68.00   0.50    0.10    --   62.00  75.00  55.94   64
 23  \w     41.00  76.00   0.50    0.10    --   66.00  76.00  73.41   70
 24  \w     37.00  62.00   0.50    0.10    --   62.00  76.00 178.95   50
 25  \w     77.00 115.00   0.50    0.10    --   46.98  19.00  17.00   76
 26  \w     33.00  64.00   0.50    0.10    --   46.98  19.00  17.00   62
 27  \w    -28.00  -3.00   0.50    0.10    --   46.98 -19.00-150.00   50
 28  \w     23.00  63.00   0.50    0.33    --   97.33 -77.00 -60.00   80
 29  \w     66.00  93.00   0.50    0.33    --   97.33 -77.00 -60.00   54
 30  \w     45.00  70.00   0.50    0.33    --   97.33 -61.00-150.00   50
 31  \w     31.00  73.00   0.50    0.33    --   97.33 -77.00   0.00   84
 32  \w     34.00  69.00   0.50    0.33    --   97.33 -61.00 150.00   70
 33  \w     87.00 146.00   0.50    0.33    --   97.33 178.00 150.00  118
 34  \w    101.00 144.00   0.50    0.33    --   97.33 178.00-180.00   86
 35  \w     24.00  49.00   0.50    0.33    --   97.33 -45.00-180.00   50
 36  \w     81.00 107.00   0.50    0.33    --   97.33-111.00-150.00   52
 37  \w     30.00  75.00   0.50    0.33    --   97.33-111.00-120.00   90
 38  \w     26.00  51.00   0.50    0.33    --   97.33-111.00-150.00   50
 39  \w     28.00  55.00   0.50    0.33    --   97.33-111.00 -60.00   54
 40  \w     59.00 109.00   0.50    0.33    --   97.33-111.00 -60.00  100
 41  \w     80.00 105.00   0.50    0.33    --   97.33-111.00-120.00   50
 42  \w     21.00 106.00   0.50    0.33    --   97.33 -95.00 -60.00  170
 43  \w     34.00  79.00   0.50    0.33    --   97.33-111.00  60.00   90
 44  \w     81.00 108.00   0.50    0.33    --   97.33-111.00  60.00   54
 45  \w     26.00 109.00   0.50    0.33    --   97.33-111.00 150.00  166
 46  \w     24.00  98.00   0.50    0.33    --   97.33 -95.00 150.00  148
 47  \w   -125.00 -82.00   0.50    0.10    --  -46.98 -38.00 120.00   86
 48  \w    -67.00 -27.00   0.50    0.10    --  -46.98 -38.00 120.00   80
 49  \w   -121.00 -75.00   0.50    0.10    --  -46.98-125.00  60.00   92
 50  \w   -111.00 -65.00   0.50    0.10    --  -46.98 -19.00-150.00   92
 51  \w   -140.00-114.00   0.50    0.33    --  -74.00 -77.00-130.40   52
 52  \w    -72.00 -47.00   0.50    0.33    --  -74.00 -77.00-130.40   50
 53  \w    -76.00 -47.00   0.50    0.33    --  -74.00 -77.00 -33.14   58
 54  \w   -103.00 -63.00   0.50    0.33    --  -90.25 -77.00 -94.33   80
 55  \w   -165.00-123.00   0.50    0.33    --  -90.25 -77.00 -90.00   84
 56  \w   -145.00-108.00   0.50    0.33    --  -90.25 -77.00 -94.33   74
 57  \w    -90.00 -63.00   0.50    0.33    --  -90.25 -77.00-180.00   54
 58  \w   -163.00-137.00   0.50    0.33    --  -90.25 -77.00 108.30   52
 59  \w   -162.00-136.00   0.50    0.33    --  -90.25 -77.00  90.00   52
 60  \w   -165.00-140.00   0.50    0.33    --  -90.25 -77.00  60.00   50
 61  \w   -123.00 -65.00   0.50    0.33    --  -90.25 -77.00  90.00  116
 62  \w    -77.00 -51.00   0.50    0.33    --  -78.00 -77.00 118.62   52
 63  \w   -131.00 -63.00   0.50    0.33    --  -90.25 -77.00 108.30  136
 64  \w   -112.00 -63.00   0.50    0.33    --  -90.25 -77.00  60.00   98
 65  \w   -106.00 -65.00   0.50    0.33    --  -90.25 -76.00  -3.89   82
 66  \w   -145.00-111.00   0.50    0.33    --  -90.25 -76.00  -3.89   68
 67  \w   -157.00 -65.00   0.50    0.33    --  -90.25 -76.00 -65.37  184
 68  \w   -112.00 -63.00   0.50    0.33    --  -90.25 -77.00 -90.00   98
 69  \w   -159.00 -64.00   0.50    0.33    --  -90.25 -75.00   8.87  190
 70  \w    -77.00 -51.00   0.50    0.33    --  -78.00 -76.00   6.65   52
 71  \w    -79.00 -52.00   0.50    0.33    --  -78.00 -75.00 -15.79   54
 72  \w   -153.00-104.00   0.50    0.33    --  -78.00 -75.00 -15.79   98
 73  \w   -161.00-135.00   0.50    0.33    --  -90.25 -75.00  32.84   52
 74  \w    -82.00 -56.00   0.50    0.33    --  -82.00 -75.00 -97.57   52
 75  \w    -98.00 -64.00   0.50    0.33    --  -90.25 -75.00  32.84   68
 76  \w    -78.00 -51.00   0.50    0.33    --  -78.00 -76.00  80.72   54
 77  \w   -100.00 -64.00   0.50    0.33    --  -90.25 -75.00 155.58   72
 78  \w   -134.00-108.00   0.50    0.33    --  -90.25 -75.00 155.58   52
 79  \w    -75.00 -50.00   0.50    0.33    --  -74.00 -74.00  17.23   50
 80  \w    -67.00 -40.00   0.50    0.10    --  -66.00 -74.00 108.36   54
 81  \w   -145.00-103.00   0.50    0.33    --  -74.00 -74.00  17.23   84
 82  \w   -158.00 -65.00   0.50    0.33    --  -90.25 -74.00 -53.35  186
 83  \w    -78.00 -52.00   0.50    0.33    --  -78.00 -74.00 -82.57   52
 84  \w   -162.00 -65.00   0.50    0.33    --  -90.25 -73.00-119.45  194
 85  \w   -153.00 -95.00   0.50    0.33    --  -78.00 -74.00 -82.57  116
 86  \w   -162.00-124.00   0.50    0.33    --  -90.25 -73.00-146.31   76
 87  \w   -166.00 -64.00   0.50    0.33    --  -90.25 -74.00-164.13  204
 88  \w    -78.00 -52.00   0.50    0.33    --  -78.00 -74.00-177.03   52
 89  \w    -99.00 -65.00   0.50    0.33    --  -90.25 -73.00-146.31   68
 90  \w    -71.00 -45.00   0.50    0.10    --  -70.00 -72.00-173.16   52
 91  \w    -72.00 -45.00   0.50    0.10    --  -70.00 -72.00 -76.89   54
 92  \w   -164.00 -66.00   0.50    0.33    --  -90.25 -71.00-178.12  196
 93  \w   -128.00 -65.00   0.50    0.33    --  -90.25 -73.00 -38.40  126
 94  \w   -100.00 -67.00   0.50    0.33    --  -90.25 -71.00 -27.09   66
 95  \w    -79.00 -53.00   0.50    0.33    --  -78.00 -71.00  90.93   52
 96  \w   -116.00 -66.00   0.50    0.33    --  -90.25 -69.00  59.52  100
 97  \w    -74.00 -45.00   0.50    0.10    --  -70.00 -73.00 131.38   58
 98  \w    -74.00 -47.00   0.50    0.10    --  -70.00 -70.00 158.02   54
 99  \w    -84.00 -58.00   0.50    0.33    --  -82.00 -70.00 125.02   52
100  \w    -81.00 -55.00   0.50    0.33    --  -78.00 -68.00 140.53   52
101  \w   -133.00 -67.00   0.50    0.33    --  -90.25 -72.00 136.78  132
102  \w   -152.00 -92.00   0.50    0.33    --  -90.25 -66.00  89.54  120
103  \w   -100.00 -67.00   0.50    0.33    --  -90.25 -67.00 113.43   66
104  \w   -135.00 -99.00   0.50    0.33    --  -90.25 -65.00 120.18   72
105  \w   -138.00 -67.00   0.50    0.33    --  -90.25 -68.00  31.53  142
106  \w    -85.00 -47.00   0.50    0.10    --  -70.00 -68.00  40.80   76
107  \w   -153.00-125.00   0.50    0.33    --  -90.25 -19.00-150.00   56
108  \w   -110.00 -66.00   0.50    0.33    --  -90.25 -69.00-143.28   88
109  \w    -19.00   6.00   0.50    0.10    --  -46.98  19.00  17.00   50
110  \w    -74.00 -16.00   0.50    0.33    --  -90.25 111.00  60.00  116
111  \w    -61.00 -30.00   0.50    0.33    --  -90.25  61.00   0.00   62
112  \w    -87.00 -23.00   0.50    0.10    --  -46.98 125.00-120.00  128
113  \w    -40.00 -15.00   0.50    0.33    --  -90.25 111.00-150.00   50
114  \w    -81.00 -51.00   0.50    0.33    --  -90.25 111.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451199000
_diffrn_orient_matrix_UB_12      0.0081642000
_diffrn_orient_matrix_UB_13      -0.2095028000
_diffrn_orient_matrix_UB_21      0.1102937000
_diffrn_orient_matrix_UB_22      -0.0179773000
_diffrn_orient_matrix_UB_23      -0.0302410000
_diffrn_orient_matrix_UB_31      -0.0303093000
_diffrn_orient_matrix_UB_32      -0.0776235000
_diffrn_orient_matrix_UB_33      -0.0149338000
_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  0.0556
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            48018
_diffrn_reflns_theta_full        72.3446
_diffrn_reflns_theta_max         72.34
_diffrn_reflns_theta_min         4.21
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.0295
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1051.8582
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.0769
_refine_diff_density_min         -1.7271
_refine_diff_density_rms         0.1965
_refine_ls_d_res_high            0.8090
_refine_ls_d_res_low             10.4971
_refine_ls_goodness_of_fit_ref   1.0634
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0634
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+2.2786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                3164
_reflns_number_total             3476
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03390f2.cif
_cod_data_source_block           MCR103_auto
_cod_depositor_comments
'Adding full bibliography for 7718104--7718109.cif.'
_cod_original_cell_volume        1807.77(4)
_cod_database_code               7718107
_chemical_oxdiff_formula         C18H19AuN4O2S
_diffrn_oxdiff_digest_frames
;
01ee252a52df9e26307668a65c42010a5900096a678
;
_diffrn_oxdiff_digest_hkl
;
01912dbe596079cea6ff176f8c69def0332f4d
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C13(H13), C11(H11), C10(H10), C18(H18), C16(H16), C12(H12), C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C4(H4a,H4b,H4c)
;
_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 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.676