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_7718109
_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         'C43 H40 N2 O2 P2 Pt S, C H2 Cl2'
_chemical_formula_sum            'C44 H42 Cl2 N2 O2 P2 Pt S'
_chemical_formula_weight         990.83
_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             2025-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.81780(10)
_cell_length_b                   21.7252(2)
_cell_length_c                   14.81870(10)
_cell_measurement_reflns_used    43637
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.0260
_cell_measurement_theta_min      3.5580
_cell_volume                     4019.26(6)
_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_temperature      100.0(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_measured_fraction_theta_max 0.9887
_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    -70.00 -45.00   0.50    0.10    --  -47.23 159.00  90.00   50
  2  \w   -124.00 -50.00   0.50    0.10    --  -47.23-159.00  58.00  148
  3  \w    -70.00 -45.00   0.50    0.10    --  -47.23 118.00 -62.00   50
  4  \w   -124.00 -85.00   0.50    0.10    --  -47.23-118.00-148.00   78
  5  \w     61.00  86.00   0.50    0.10    --   47.23-159.00  58.00   50
  6  \w     94.00 119.00   0.50    0.10    --   47.23 159.00  90.00   50
  7  \w     62.00  87.00   0.50    0.10    --   47.23-118.00-148.00   50
  8  \w   -122.00 -78.00   0.50    0.60    --  -90.25-118.00-148.00   88
  9  \w    -94.00 -68.00   0.50    0.60    --  -90.25 159.00  90.00   52
 10  \w   -100.00 -67.00   0.50    0.60    --  -90.25-159.00  58.00   66
 11  \w    -55.00 -30.00   0.50    0.60    --  -90.25 118.00 -62.00   50
 12  \w     91.00 116.00   0.50    0.60    --  100.91 159.00  90.00   50
 13  \w     69.00  94.00   0.50    0.60    --  100.91-159.00  58.00   50
 14  \w     35.00  70.00   0.50    0.60    --  100.91-118.00-148.00   70
 15  \w    109.00 135.00   0.50    0.60    --  100.91 118.00 -62.00   52
 16  \w    -12.00  34.00   0.50    0.10    --  -47.23  19.00  30.00   92
 17  \w    -66.00  -9.00   0.50    0.10    --  -47.23  57.00 -30.00  114
 18  \w    -42.00   0.00   0.50    0.10    --  -47.23  38.00 -60.00   84
 19  \w   -103.00 -26.00   0.50    0.10    --  -47.23 -57.00-150.00  154
 20  \w   -123.00 -75.00   0.50    0.10    --  -47.23-125.00 -30.00   96
 21  \w     -9.00  16.00   0.50    0.10    --   47.23 -19.00 -60.00   50
 22  \w    -24.00  65.00   0.50    0.10    --   47.23 -57.00 -90.00  178
 23  \w     93.00 121.00   0.50    0.10    --   47.23  77.00 -90.00   56
 24  \w     25.00  51.00   0.50    0.10    --   47.23  77.00 -90.00   52
 25  \w   -162.00-103.00   0.50    0.60    --  -90.25 -61.00-120.00  118
 26  \w   -116.00 -90.00   0.50    0.60    --  -90.25-111.00 -90.00   52
 27  \w   -156.00-121.00   0.50    0.60    --  -90.25-111.00 -90.00   70
 28  \w    -51.00 -26.00   0.50    0.60    --  -90.25  45.00 -60.00   50
 29  \w     42.00 103.00   0.50    0.60    --  100.91 -95.00-150.00  122
 30  \w     29.00 105.00   0.50    0.60    --  100.91-111.00 150.00  152
 31  \w     23.00  98.00   0.50    0.60    --  100.91-111.00  30.00  150
 32  \w     52.00 104.00   0.50    0.60    --  100.91-111.00  90.00  104
 33  \w     25.00  51.00   0.50    0.60    --  100.91 -45.00  90.00   52
 34  \w     24.00  49.00   0.50    0.60    --  100.91 -45.00  60.00   50
 35  \w     66.00 108.00   0.50    0.60    --  100.91-111.00   0.00   84
 36  \w     97.00 164.00   0.50    0.60    --  100.91  30.00  60.00  134
 37  \w     32.00  98.00   0.50    0.60    --  100.91 -95.00 150.00  132
 38  \w     28.00  96.00   0.50    0.60    --  100.91 -95.00 -60.00  136
 39  \w     23.00  49.00   0.50    0.60    --  100.91 -45.00 120.00   52
 40  \w     25.00 108.00   0.50    0.60    --  100.91-111.00-150.00  166
 41  \w     79.00 159.00   0.50    0.60    --  100.91  61.00   0.00  160
 42  \w    107.00 171.00   0.50    0.60    --  100.91  61.00  90.00  128
 43  \w     23.00  56.00   0.50    0.60    --  100.91-111.00-120.00   66
 44  \w     23.00  49.00   0.50    0.60    --  100.91 -45.00-150.00   52
 45  \w     51.00  77.00   0.50    0.60    --  100.91 -77.00-150.00   52
 46  \w     29.00 107.00   0.50    0.60    --  100.91-111.00 -60.00  156
 47  \w     25.00  51.00   0.50    0.60    --  100.91 -45.00 150.00   52
 48  \w     26.00  51.00   0.50    0.60    --  100.91 -45.00 -90.00   50
 49  \w     25.00  79.00   0.50    0.60    --  100.91 -95.00  30.00  108
 50  \w     23.00  96.00   0.50    0.60    --  100.91 -95.00  90.00  146
 51  \w    106.00 160.00   0.50    0.60    --  100.91 111.00  90.00  108
 52  \w     32.00  71.00   0.50    0.60    --  100.91 -61.00-150.00   78
 53  \w     83.00 108.00   0.50    0.60    --  100.91-111.00-120.00   50
 54  \w     30.00  58.00   0.50    0.60    --  100.91 -61.00  30.00   56
 55  \w     26.00  51.00   0.50    0.60    --  100.91-111.00  60.00   50
 56  \w     83.00 108.00   0.50    0.60    --  100.91-111.00  60.00   50
 57  \w     25.00  51.00   0.50    0.60    --  100.91 -45.00  30.00   52
 58  \w     26.00  51.00   0.50    0.60    --  100.91 -45.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64158
_diffrn_reflns_theta_full        74.2311
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    9.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73231
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6373
_exptl_crystal_F_000             1969.5254
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6089
_refine_diff_density_min         -0.7072
_refine_diff_density_rms         0.0858
_refine_ls_d_res_high            0.8011
_refine_ls_d_res_low             12.4845
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0241
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0191
_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^)+(0.0135P)^2^+4.5870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7573
_reflns_number_total             8104
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03390f2.cif
_cod_data_source_block           MCR2
_cod_depositor_comments
'Adding full bibliography for 7718104--7718109.cif.'
_cod_database_code               7718109
_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), C100(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C32(H32), C16(H16), C64(H64), C66(H66), C65(H65), C12(H12),
 C46(H46), C26(H26), C36(H36), C62(H62), C22(H22), C56(H56), C34(H34), C13(H13),
  C44(H44), C23(H23), C43(H43), C25(H25), C15(H15), C24(H24), C53(H53),
 C14(H14), C52(H52), C63(H63), C33(H33), C35(H35), C54(H54), C45(H45), C55(H55)
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
;