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_7718105
_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_absolute_configuration unk
_chemical_formula_moiety         'C7 H12 N2 O2 S'
_chemical_formula_sum            'C7 H12 N2 O2 S'
_chemical_formula_weight         188.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.17400(10)
_cell_length_b                   9.3578(2)
_cell_length_c                   19.0340(4)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.8700
_cell_measurement_theta_min      4.6250
_cell_volume                     921.57(3)
_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 0.9513
_diffrn_measured_fraction_theta_max 0.9513
_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    -32.00  18.00   0.50    0.10    --   46.98 -27.00 154.00  100
  2  \w    -77.00 -22.00   0.50    1.00    --  -90.25  96.00 111.00  110
  3  \w   -151.00-124.00   0.50    1.00    --  -90.25 -27.00 154.00   54
  4  \w    -95.00 -70.00   0.50    1.00    --  -90.25 -27.00 154.00   50
  5  \w    -81.00 -56.00   0.50    1.00    --  -90.25 136.00 179.00   50
  6  \w   -126.00 -92.00   0.50    1.00    --  -90.25 -96.00   2.00   68
  7  \w     92.00 118.00   0.50    1.00    --  100.91-136.00 115.00   52
  8  \w   -121.00 -78.00   0.50    0.10    --  -46.98-125.00 -90.00   86
  9  \w   -108.00 -73.00   0.50    0.10    --  -46.98-125.00  60.00   70
 10  \w   -117.00 -73.00   0.50    0.10    --  -46.98-125.00  90.00   88
 11  \w     27.00  58.00   0.50    0.10    --   46.98  57.00   0.00   62
 12  \w     60.00  85.00   0.50    0.10    --   46.98-134.00 -66.00   50
 13  \w    -44.00 -18.00   0.50    1.00    --  -90.25  45.00  90.00   52
 14  \w    -70.00 -34.00   0.50    1.00    --  -90.25  61.00 120.00   72
 15  \w     22.00  51.00   0.50    1.00    --  100.91 -95.00   0.00   58
 16  \w     29.00  70.00   0.50    1.00    --  100.91 -61.00   0.00   82
 17  \w     80.00 105.00   0.50    1.00    --  100.91 -77.00-150.00   50
 18  \w     25.00  70.00   0.50    1.00    --  100.91 -77.00-150.00   90
 19  \w     69.00 106.00   0.50    1.00    --  100.91 -95.00   0.00   74
 20  \w     35.00  71.00   0.50    1.00    --  100.91 -61.00 -90.00   72
 21  \w     37.00  66.00   0.50    1.00    --  100.91 -61.00  30.00   58
 22  \w     86.00 178.00   0.50    1.00    --  100.91  30.00 -90.00  184
 23  \w     32.00  67.00   0.50    1.00    --  100.91 -61.00 150.00   70
 24  \w     26.00  51.00   0.50    1.00    --  100.91 -45.00 150.00   50
;
_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      0.1500651000
_diffrn_orient_matrix_UB_12      -0.0326121000
_diffrn_orient_matrix_UB_13      -0.0680809000
_diffrn_orient_matrix_UB_21      0.2348688000
_diffrn_orient_matrix_UB_22      -0.0479843000
_diffrn_orient_matrix_UB_23      0.0437672000
_diffrn_orient_matrix_UB_31      -0.1048302000
_diffrn_orient_matrix_UB_32      -0.1540439000
_diffrn_orient_matrix_UB_33      0.0007918000
_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  0.0395
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5339
_diffrn_reflns_theta_full        74.0798
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         4.65
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93737
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3567
_exptl_crystal_description       needle
_exptl_crystal_F_000             402.4958
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.3904
_refine_diff_density_min         -0.1990
_refine_diff_density_rms         0.0522
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.004(19)
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             9.5170
_refine_ls_goodness_of_fit_ref   1.0297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0297
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0379P)^2^+0.3310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.933
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              22
_reflns_limit_l_min              -23
_reflns_number_gt                1681
_reflns_number_total             1799
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03390f2.cif
_cod_data_source_block           MCR4
_cod_depositor_comments
'Adding full bibliography for 7718104--7718109.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7718105
_chemical_oxdiff_formula         C7H12N2O2S
_diffrn_oxdiff_digest_frames
;
010dc71c6eca1f6cf303a765b72817c85000092ec23
;
_diffrn_oxdiff_digest_hkl
;
01411440aa7bf289207297eb3550fb37eb53ee
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  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:
 C6(H6a,H6b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2)
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 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.782