A revised understanding of the speciation of gold(III) dithiocarbamate complexes in solution.
Brown, Ryan K.; Bunyan, Joseph N.; Agrawal, Ashi; Li, Guoyu; Dautoras, Dominykas; Sarker, Jagodish C.; Keat, Terng Tor; Hicks, Thomas; Hogarth, Graeme; Pugh, David; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7627–7640; doi:10.1039/d5dt00240k

data_7718360
_publ_section_title
;
 A revised understanding of the speciation of gold(III) dithiocarbamate
 complexes in solution.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7627
_journal_page_last               7640
_journal_paper_doi               10.1039/d5dt00240k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C15 H14 Au Cl2 N S2'
_chemical_formula_sum            'C15 H14 Au Cl2 N S2'
_chemical_formula_weight         540.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-07 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7475(4)
_cell_length_b                   12.8512(3)
_cell_length_c                   7.69468(18)
_cell_measurement_reflns_used    2657
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.1320
_cell_measurement_theta_min      5.7800
_cell_volume                     1741.33(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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    -81.00 -39.00   1.00    1.00    --  -33.50-178.00 -90.00   42
  2  \w    -85.00 -49.00   1.00    1.00    --  -33.50-178.00  30.00   36
  3  \w     21.00  70.00   1.00    1.00    --   36.08 -99.00  90.00   49
  4  \w     36.00  63.00   1.00    1.00    --   36.08 -77.00 -60.00   27
  5  \w     63.00 108.00   1.00    1.00    --   36.08 178.00  30.00   45
  6  \w    -16.00  14.00   1.00    1.00    --   36.08 -77.00 -60.00   30
  7  \w     69.00  94.00   1.00    1.00    --   36.08 178.00  90.00   25
  8  \w     62.00  87.00   1.00    1.00    --   36.08 178.00-120.00   25
  9  \w     53.00 103.00   1.00    1.00    --   36.08  57.00-120.00   50
 10  \w     92.00 125.00   1.00    4.00    --  108.00 -45.00 120.00   33
 11  \w     68.00 112.00   1.00    4.00    --  108.00 -61.00 150.00   44
 12  \w     63.00  99.00   1.00    4.00    --  108.00 -94.00  30.00   36
 13  \w    139.00 170.00   1.00    4.00    --  108.00 111.00-150.00   31
 14  \w    134.00 169.00   1.00    4.00    --  108.00  45.00 -60.00   35
 15  \w     41.00  68.00   1.00    4.00    --  108.00 -45.00 120.00   27
 16  \w     38.00 128.00   1.00    4.00    --  108.00 -30.00-120.00   90
 17  \w     67.00  93.00   1.00    4.00    --  108.00 -45.00  90.00   26
 18  \w    135.00 165.00   1.00    4.00    --  108.00  15.00  30.00   30
 19  \w     63.00 122.00   1.00    4.00    --  108.00 -45.00 -60.00   59
 20  \w     95.00 124.00   1.00    4.00    --  108.00 -45.00  90.00   29
 21  \w     72.00 120.00   1.00    4.00    --  108.00  15.00  30.00   48
 22  \w    130.00 176.00   1.00    4.00    --  108.00  51.00  53.00   46
 23  \w    115.00 140.00   1.00    4.00    --  108.00 111.00 -60.00   25
 24  \w     39.00 101.00   1.00    4.00    --  108.00 -94.00-150.00   62
 25  \w     92.00 160.00   1.00    4.00    --  108.00  45.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0403336000
_diffrn_orient_matrix_UB_12      -0.0704581000
_diffrn_orient_matrix_UB_13      -0.1215520000
_diffrn_orient_matrix_UB_21      -0.0611511000
_diffrn_orient_matrix_UB_22      0.0264335000
_diffrn_orient_matrix_UB_23      -0.1538153000
_diffrn_orient_matrix_UB_31      0.0478598000
_diffrn_orient_matrix_UB_32      0.0931962000
_diffrn_orient_matrix_UB_33      -0.0480972000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4062
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.166
_diffrn_reflns_theta_min         5.023
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.869
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1609
_reflns_number_total             1716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[AuCl2(p-tolyl2dtc)]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_database_code               7718360
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C15H14N1Au1Cl2S2
_chemical_oxdiff_usercomment     JNB-AuCl2(p-tolyl2dtc)
_shelx_estimated_absorpt_t_max   0.152
_shelx_estimated_absorpt_t_min   0.050
_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:
 C3(H3), C4(H4), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              87520
_shelx_hkl_checksum              58403
_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 2.275
_oxdiff_exptl_absorpt_empirical_full_min 0.804