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_7718108
_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         'C41 H36 N2 O2 P2 Pt S'
_chemical_formula_sum            'C41 H36 N2 O2 P2 Pt S'
_chemical_formula_weight         877.85
_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             2024-12-05
_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                 94.9210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7870(2)
_cell_length_b                   11.88550(10)
_cell_length_c                   20.6357(2)
_cell_measurement_reflns_used    33673
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.0750
_cell_measurement_theta_min      3.0150
_cell_volume                     3613.37(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9871
_diffrn_measured_fraction_theta_max 0.9871
_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    -18.00  35.00   0.50    0.20    --  -47.23  19.00   0.00  106
  2  \w     -7.00  19.00   0.50    0.20    --  -47.23  19.00 120.00   52
  3  \w    -50.00 -12.00   0.50    0.70    --  -90.25  45.00 150.00   76
  4  \w    -80.00 -26.00   0.50    0.70    --  -90.25 111.00  90.00  108
  5  \w    -82.00 -52.00   0.50    0.70    --  -90.25 111.00 -30.00   60
  6  \w    -70.00 -45.00   0.50    0.70    --  -90.25 100.00 -68.00   50
  7  \w    -48.00  23.00   0.50    0.20    --  -47.23 100.00 -68.00  142
  8  \w    -26.00  20.00   0.50    0.20    --  -47.23  19.00-120.00   92
  9  \w      5.00  84.00   0.50    0.20    --   47.23-100.00-173.00  158
 10  \w     55.00 106.00   0.50    0.70    --  100.91-100.00-173.00  102
 11  \w     66.00 101.00   0.50    0.70    --  100.91 -77.00-180.00   70
 12  \w     73.00  99.00   0.50    0.70    --  100.91 -95.00-120.00   52
 13  \w     73.00 108.00   0.50    0.70    --  100.91-111.00 -90.00   70
 14  \w     66.00  92.00   0.50    0.70    --  100.91 -95.00 -30.00   52
 15  \w     46.00  71.00   0.50    0.70    --  100.91 -61.00  30.00   50
 16  \w     80.00 105.00   0.50    0.70    --  100.91 -77.00  90.00   50
 17  \w     23.00  97.00   0.50    0.70    --  100.91-111.00  60.00  148
 18  \w     27.00  73.00   0.50    0.70    --  100.91 -77.00  90.00   92
 19  \w     24.00  49.00   0.50    0.70    --  100.91 -45.00 150.00   50
 20  \w     24.00  49.00   0.50    0.70    --  100.91 -45.00 120.00   50
 21  \w     22.00 104.00   0.50    0.70    --  100.91 -95.00  60.00  164
 22  \w     23.00  60.00   0.50    0.70    --  100.91-111.00 -90.00   74
 23  \w     24.00 107.00   0.50    0.70    --  100.91-111.00 -30.00  166
 24  \w     25.00  51.00   0.50    0.70    --  100.91 -45.00-120.00   52
 25  \w     33.00  70.00   0.50    0.70    --  100.91 -61.00-120.00   74
 26  \w     65.00 105.00   0.50    0.70    --  100.91-111.00-180.00   80
 27  \w     25.00  50.00   0.50    0.70    --  100.91 -45.00-180.00   50
 28  \w     22.00  64.00   0.50    0.70    --  100.91 -95.00-120.00   84
 29  \w     34.00  59.00   0.50    0.70    --  100.91-111.00-180.00   50
 30  \w     -7.00  35.00   0.50    0.20    --   47.23 -38.00 -60.00   84
 31  \w     31.00  68.00   0.50    0.70    --  100.91 -61.00 -30.00   74
 32  \w     23.00  51.00   0.50    0.70    --  100.91 -45.00 -30.00   56
 33  \w    107.00 133.00   0.50    0.70    --  100.91  30.00  30.00   52
 34  \w    134.00 178.00   0.50    0.70    --  100.91  30.00  30.00   88
 35  \w    137.00 177.00   0.50    0.70    --  100.91  77.00 -30.00   80
 36  \w    153.00 178.00   0.50    0.70    --  100.91 111.00  30.00   50
 37  \w    113.00 157.00   0.50    0.70    --  100.91  61.00  60.00   88
 38  \w    103.00 128.00   0.50    0.70    --  100.91 111.00  30.00   50
 39  \w    106.00 160.00   0.50    0.70    --  100.91 100.00 -68.00  108
 40  \w     97.00 146.00   0.50    0.70    --  100.91 178.00 -60.00   98
 41  \w     74.00 130.00   0.50    0.70    --  100.91  77.00 -30.00  112
 42  \w     76.00 105.00   0.50    0.70    --  100.91  77.00-120.00   58
 43  \w     66.00 122.00   0.50    0.70    --  100.91 178.00  60.00  112
 44  \w    -32.00  38.00   0.50    0.20    --   47.23 -38.00-150.00  140
 45  \w    -90.00 -65.00   0.50    0.70    --  -90.25 -72.00-145.32   50
 46  \w    -90.00 -65.00   0.50    0.70    --  -90.25 -77.00-120.00   50
 47  \w   -119.00 -70.00   0.50    0.70    --  -90.25 -64.00-148.31   98
 48  \w   -118.00 -74.00   0.50    0.20    --  -47.23-125.00 -90.00   88
 49  \w    -98.00 -73.00   0.50    0.20    --  -47.23-125.00   0.00   50
 50  \w    -86.00 -41.00   0.50    0.20    --  -47.23 -77.00 150.00   90
 51  \w   -119.00 -94.00   0.50    0.20    --  -47.23 -77.00 150.00   50
 52  \w   -168.00 -70.00   0.50    0.70    --  -90.25 -45.00  90.00  196
 53  \w   -173.00 -76.00   0.50    0.70    --  -90.25 -15.00   0.00  194
 54  \w   -151.00 -92.00   0.50    0.70    --  -90.25-100.00-173.00  118
 55  \w     23.00  98.00   0.50    0.70    --  100.91-111.00 150.00  150
;
_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      -0.0906807000
_diffrn_orient_matrix_UB_12      0.0639773000
_diffrn_orient_matrix_UB_13      -0.0013355000
_diffrn_orient_matrix_UB_21      0.0506376000
_diffrn_orient_matrix_UB_22      0.1052768000
_diffrn_orient_matrix_UB_23      0.0275412000
_diffrn_orient_matrix_UB_31      0.0120830000
_diffrn_orient_matrix_UB_32      0.0404591000
_diffrn_orient_matrix_UB_33      -0.0696513000
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56816
_diffrn_reflns_theta_full        74.3119
_diffrn_reflns_theta_max         74.31
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6136
_exptl_crystal_description       block
_exptl_crystal_F_000             1734.2860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.8105
_refine_diff_density_min         -1.7489
_refine_diff_density_rms         0.1230
_refine_ls_d_res_high            0.8007
_refine_ls_d_res_low             14.7325
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0389
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+13.4032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6619
_reflns_number_total             7283
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03390f2.cif
_cod_data_source_block           MCR3
_cod_depositor_comments
'Adding full bibliography for 7718104--7718109.cif.'
_cod_database_code               7718108
_chemical_oxdiff_formula         C41H53N2O2P2PtS
_diffrn_oxdiff_digest_frames
;
01c6969fc85db07644858c091880ce2e2c00079181e
;
_diffrn_oxdiff_digest_hkl
;
01f3f4b9e0990a366b67a7a33768aed6b44d7e
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 Aromatic/amide H refined with riding coordinates:
 C32(H32), C26(H26), C36(H36), C25(H25), C35(H35), C16(H16), C22(H22),
 C12(H12), C33(H33), C14(H14), C15(H15), C42(H42), C34(H34), C43(H43), C23(H23),
  C24(H24), C13(H13), C62(H62), C46(H46), C44(H44), C54(H54), C65(H65),
 C64(H64), C45(H45), C55(H55), C56(H56), C66(H66), C52(H52), C63(H63), C53(H53)
2.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C5(H5a,H5b,H5c)
;
_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.797