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_7718104
_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         'C25 H26 Cl N2 O2 P Pt S'
_chemical_formula_sum            'C25 H26 Cl N2 O2 P Pt S'
_chemical_formula_weight         680.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                68.3323(13)
_cell_angle_beta                 85.0689(11)
_cell_angle_gamma                81.4341(12)
_cell_formula_units_Z            2
_cell_length_a                   9.69560(14)
_cell_length_b                   11.01772(16)
_cell_length_c                   12.69262(16)
_cell_measurement_reflns_used    28789
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.0670
_cell_measurement_theta_min      3.7290
_cell_volume                     1245.30(3)
_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      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9608
_diffrn_measured_fraction_theta_max 0.9608
_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     23.00 109.00   0.50    0.17    --   97.33-111.00 150.00  172
  2  \w     51.00  76.00   0.50    0.17    --   97.33-111.00  60.00   50
  3  \w     82.00 107.00   0.50    0.17    --   97.33-111.00  60.00   50
  4  \w     64.00  97.00   0.50    0.17    --   97.33-111.00  90.00   66
  5  \w     66.00 109.00   0.50    0.17    --   97.33-111.00   0.00   86
  6  \w     53.00 108.00   0.50    0.17    --   97.33-111.00 -60.00  110
  7  \w     57.00 106.00   0.50    0.17    --   97.33 -95.00-180.00   98
  8  \w     18.00  84.00   0.50    0.10    --   47.23 -99.00-120.00  132
  9  \w     34.00  59.00   0.50    0.17    --   97.33-111.00   0.00   50
 10  \w     36.00  97.00   0.50    0.17    --   97.33 -95.00 150.00  122
 11  \w     30.00 103.00   0.50    0.17    --   97.33 -95.00 -60.00  146
 12  \w    -32.00  37.00   0.50    0.10    --   47.23 -35.00-137.00  138
 13  \w     25.00  50.00   0.50    0.17    --   97.33 -45.00 -30.00   50
 14  \w     22.00  48.00   0.50    0.17    --   97.33 -45.00  60.00   52
 15  \w     23.00  48.00   0.50    0.17    --   97.33 -45.00   0.00   50
 16  \w     35.00  68.00   0.50    0.17    --   97.33 -61.00-120.00   66
 17  \w     29.00  71.00   0.50    0.17    --   97.33 -61.00-180.00   84
 18  \w     24.00  50.00   0.50    0.17    --   97.33 -45.00-150.00   52
 19  \w     75.00 127.00   0.50    0.17    --   97.33 178.00 150.00  104
 20  \w    127.00 152.00   0.50    0.17    --   97.33  35.00  19.00   50
 21  \w     38.00  64.00   0.50    0.10    --   62.00  76.00 -55.31   52
 22  \w     31.00  64.00   0.50    0.10    --   58.00  77.00 -77.65   66
 23  \w     38.00  73.00   0.50    0.10    --   62.00  76.00-136.25   70
 24  \w    113.00 138.00   0.50    0.10    --   62.00  76.00-136.25   50
 25  \w     95.00 122.00   0.50    0.10    --   62.00  76.00 -55.31   54
 26  \w     33.00  78.00   0.50    0.10    --   58.00  77.00   7.69   90
 27  \w     35.00  61.00   0.50    0.10    --   54.00  75.00 -15.17   52
 28  \w     35.00  67.00   0.50    0.10    --   62.00  77.00  34.03   64
 29  \w     84.00 155.00   0.50    0.17    --   97.33  61.00-180.00  142
 30  \w     84.00 110.00   0.50    0.17    --   97.33  35.00  19.00   52
 31  \w     32.00  68.00   0.50    0.10    --   58.00  75.00  72.73   72
 32  \w     41.00  68.00   0.50    0.10    --   66.00  76.00 161.94   54
 33  \w     34.00  65.00   0.50    0.10    --   58.00  77.00 137.61   62
 34  \w     14.00  39.00   0.50    0.10    --   46.00  89.00 112.32   50
 35  \w    -64.00 -36.00   0.50    0.10    --   14.00 166.00 112.80   56
 36  \w     17.00  42.00   0.50    0.10    --   50.00  90.00 155.50   50
 37  \w     17.00  43.00   0.50    0.10    --   50.00  90.00  81.29   52
 38  \w     13.00  38.00   0.50    0.10    --   46.00  90.00  -1.61   50
 39  \w     16.00  41.00   0.50    0.10    --   50.00  92.00-111.14   50
 40  \w    -11.00  26.00   0.50    0.10    --   22.00  97.00-116.84   74
 41  \w     27.00  54.00   0.50    0.10    --   47.23  77.00-150.00   54
 42  \w     93.00 122.00   0.50    0.10    --   47.23  77.00-150.00   58
 43  \w     30.00  64.00   0.50    0.10    --   47.23  35.00  19.00   68
 44  \w     69.00 126.00   0.50    0.10    --   47.23  35.00  19.00  114
 45  \w    -40.00 -10.00   0.50    0.17    --  -90.25  35.00  19.00   60
 46  \w   -105.00 -77.00   0.50    0.17    --  -90.25  77.00 -60.00   56
 47  \w    -85.00 -26.00   0.50    0.17    --  -90.25  77.00   0.00  118
 48  \w    -20.00  29.00   0.50    0.10    --  -47.23  35.00  19.00   98
 49  \w    -45.00 -15.00   0.50    0.17    --  -90.25  77.00 -60.00   60
 50  \w    -71.00 -17.00   0.50    0.17    --  -90.25  61.00-150.00  108
 51  \w   -114.00 -88.00   0.50    0.17    --  -90.25 -35.00-137.00   52
 52  \w    -73.00 -39.00   0.50    0.10    --  -66.00 -77.00-163.52   68
 53  \w    -72.00 -47.00   0.50    0.17    --  -74.00 -77.00  44.05   50
 54  \w    -78.00 -52.00   0.50    0.17    --  -78.00 -77.00  83.97   52
 55  \w    -70.00 -36.00   0.50    0.10    --  -62.00 -77.00 142.35   68
 56  \w    -83.00 -51.00   0.50    0.17    --  -78.00 -77.00 168.71   64
 57  \w   -161.00 -63.00   0.50    0.17    --  -90.25 -77.00  30.00  196
 58  \w   -164.00-138.00   0.50    0.17    --  -90.25 -77.00  47.78   52
 59  \w    -93.00 -68.00   0.50    0.17    --  -90.25 -77.00 120.00   50
 60  \w    -93.00 -64.00   0.50    0.17    --  -90.25 -77.00   0.00   58
 61  \w   -165.00 -67.00   0.50    0.17    --  -90.25 -77.00 -34.57  196
 62  \w   -166.00 -63.00   0.50    0.17    --  -90.25 -77.00 -90.00  206
 63  \w    -88.00 -63.00   0.50    0.17    --  -90.25 -77.00-150.00   50
 64  \w    -96.00 -63.00   0.50    0.17    --  -90.25 -77.00-180.00   66
 65  \w   -140.00-111.00   0.50    0.17    --  -90.25 -77.00-180.00   58
 66  \w   -119.00 -63.00   0.50    0.17    --  -90.25 -77.00-120.00  112
 67  \w   -146.00-110.00   0.50    0.17    --  -90.25 -77.00   0.00   72
 68  \w   -152.00 -64.00   0.50    0.17    --  -90.25 -76.00 -75.54  176
 69  \w   -115.00 -64.00   0.50    0.17    --  -90.25 -77.00  60.00  102
 70  \w   -152.00 -66.00   0.50    0.17    --  -90.25 -76.00 140.40  172
 71  \w   -148.00-122.00   0.50    0.17    --  -90.25 -77.00 120.00   52
 72  \w    -96.00 -60.00   0.50    0.17    --  -86.00 -75.00 140.26   72
 73  \w   -125.00 -63.00   0.50    0.17    --  -90.25 -77.00  47.78  124
 74  \w   -126.00-100.00   0.50    0.17    --  -90.25 -75.00 -30.88   52
 75  \w   -132.00 -65.00   0.50    0.17    --  -90.25 -75.00 -54.68  134
 76  \w    -70.00 -44.00   0.50    0.10    --  -70.00 -74.00-102.85   52
 77  \w    -89.00 -64.00   0.50    0.17    --  -90.25 -75.00 -30.88   50
 78  \w    -89.00 -64.00   0.50    0.17    --  -90.25 -74.00 -16.68   50
 79  \w    -71.00 -45.00   0.50    0.10    --  -70.00 -73.00  90.05   52
 80  \w    -66.00 -41.00   0.50    0.10    --  -66.00 -72.00  49.47   50
 81  \w   -163.00 -64.00   0.50    0.17    --  -90.25 -74.00 126.09  198
 82  \w   -163.00-110.00   0.50    0.17    --  -90.25 -73.00  92.69  106
 83  \w   -103.00 -66.00   0.50    0.17    --  -90.25 -73.00  92.69   74
 84  \w    -85.00 -58.00   0.50    0.17    --  -82.00 -70.00 136.09   54
 85  \w    -86.00 -58.00   0.50    0.17    --  -82.00 -69.00 147.63   56
 86  \w   -148.00 -69.00   0.50    0.17    --  -90.25 -74.00  78.45  158
 87  \w    -85.00 -59.00   0.50    0.17    --  -82.00 -70.00  -0.38   52
 88  \w    -74.00 -49.00   0.50    0.17    --  -74.00 -72.00 -30.82   50
 89  \w    -82.00 -54.00   0.50    0.17    --  -78.00 -69.00 -52.62   56
 90  \w    -78.00 -49.00   0.50    0.10    --  -70.00 -66.00-137.16   58
 91  \w    -91.00 -54.00   0.50    0.17    --  -78.00 -69.00-146.60   74
 92  \w   -101.00 -67.00   0.50    0.17    --  -90.25 -68.00-173.00   68
 93  \w   -164.00-108.00   0.50    0.17    --  -90.25 -68.00-173.00  112
 94  \w   -139.00-113.00   0.50    0.17    --  -78.00 -65.00 -84.09   52
 95  \w    -89.00 -56.00   0.50    0.17    --  -78.00 -64.00-173.10   66
 96  \w    -75.00 -28.00   0.50    0.10    --  -47.23 -35.00-137.00   94
 97  \w    -81.00 -56.00   0.50    0.17    --  -78.00 -65.00 -84.09   50
 98  \w   -124.00 -87.00   0.50    0.10    --  -47.23 -35.00-137.00   74
 99  \w   -169.00-123.00   0.50    0.17    --  -90.25 -35.00-137.00   92
100  \w   -163.00 -70.00   0.50    0.17    --  -90.25 -65.00   2.50  186
101  \w   -158.00 -73.00   0.50    0.17    --  -90.25 -65.00 152.87  170
;
_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      -0.1538512000
_diffrn_orient_matrix_UB_12      0.0376231000
_diffrn_orient_matrix_UB_13      0.0296771000
_diffrn_orient_matrix_UB_21      0.0205406000
_diffrn_orient_matrix_UB_22      0.1467472000
_diffrn_orient_matrix_UB_23      -0.0505306000
_diffrn_orient_matrix_UB_31      -0.0419167000
_diffrn_orient_matrix_UB_32      0.0074662000
_diffrn_orient_matrix_UB_33      -0.1168009000
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35228
_diffrn_reflns_theta_full        72.3617
_diffrn_reflns_theta_max         72.36
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71690
_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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8135
_exptl_crystal_description       irregular
_exptl_crystal_F_000             658.7545
_exptl_crystal_recrystallization_method DCM/Ether
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.5831
_refine_diff_density_min         -1.0497
_refine_diff_density_rms         0.1075
_refine_ls_d_res_high            0.8090
_refine_ls_d_res_low             11.7891
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0494
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0194P)^2^+1.2118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4546
_reflns_number_total             4735
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03390f2.cif
_cod_data_source_block           MCR106_auto
_cod_depositor_comments
'Adding full bibliography for 7718104--7718109.cif.'
_cod_database_code               7718104
_chemical_oxdiff_formula         C30H30N3O2PPtS
_diffrn_oxdiff_digest_frames
;
01a645f827a6df2326e74fb2d832d4d6c6001353815
;
_diffrn_oxdiff_digest_hkl
;
01825ba31f364a82bdb7d49b58b8ada06e2823
;
_reflns_odcompleteness_completeness 100.00
_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, All N(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:
 C25(H25), C26(H26), C22(H22), C23(H23), C24(H24), C36(H36), C33(H33),
 C32(H32), C35(H35), C34(H34), N2(H2), C15(H15), C16(H16), C13(H13), C12(H12),
 C14(H14)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c)
;
_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 1.804
_oxdiff_exptl_absorpt_empirical_full_min 0.689