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_7718354
_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         'C10 H20 Au N2 S4, Au Br2'
_chemical_formula_sum            'C10 H20 Au2 Br2 N2 S4'
_chemical_formula_weight         850.27
_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     iterative
_audit_creation_date             2025-03-06
_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                 106.552(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1024(2)
_cell_length_b                   8.90100(10)
_cell_length_c                   20.2871(3)
_cell_measurement_reflns_used    50392
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      44.7960
_cell_measurement_theta_min      2.0750
_cell_volume                     1921.74(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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      2.00  65.00   0.50    9.00    --   45.79 -75.00-173.00  126
  2  \w      8.00  34.00   0.50    9.00    --   26.00  72.00-109.72   52
  3  \w      8.00  34.00   0.50    9.00    --   26.00  72.00 106.83   52
  4  \w     19.00  46.00   0.50    9.00    --   34.00  67.00 -81.87   54
  5  \w     28.00  54.00   0.50    9.00    --   42.00  63.00-132.64   52
  6  \w     28.00  54.00   0.50    9.00    --   42.00  63.00 124.33   52
  7  \w     28.00  54.00   0.50    9.00    --   42.00  63.00  -9.36   52
  8  \w     28.00  54.00   0.50    9.00    --   42.00  63.00 -40.20   52
  9  \w     34.00  62.00   0.50    9.00    --   45.79  59.00 151.87   56
 10  \w     33.00  62.00   0.50    9.00    --   45.79  60.00-150.07   58
 11  \w     34.00  62.00   0.50    9.00    --   45.79  59.00 110.18   56
 12  \w     33.00  62.00   0.50    9.00    --   45.79  60.00-106.95   58
 13  \w     33.00  62.00   0.50    9.00    --   45.79  60.00 -15.98   58
 14  \w     33.00  62.00   0.50    9.00    --   45.79  61.00  11.37   58
 15  \w     27.00 100.00   0.50    9.00    --   45.79-140.00 173.66  146
 16  \w     33.00  62.00   0.50    9.00    --   45.79  61.00  85.26   58
 17  \w     33.00  62.00   0.50    9.00    --   45.79  61.00 -88.35   58
 18  \w     33.00  62.00   0.50    9.00    --   45.79  61.00  52.30   58
 19  \w     34.00  62.00   0.50    9.00    --   46.00  60.00  34.23   56
 20  \w      6.00  81.00   0.50    9.00    --   46.00-109.00  32.43  150
 21  \w     38.00 119.00   0.50    9.00    --   46.00  47.00-151.64  162
 22  \w      2.00  57.00   0.50    9.00    --   46.00 -64.00 148.02  110
 23  \w     34.00  62.00   0.50    9.00    --   46.00  60.00-177.53   56
 24  \w      2.00  53.00   0.50    9.00    --   46.00 -61.00 103.11  102
 25  \w     40.00 121.00   0.50    9.00    --   46.00  38.00  86.05  162
 26  \w     23.00  95.00   0.50    9.00    --   46.00-134.00 -20.38  144
 27  \w     40.00 121.00   0.50    9.00    --   46.00  39.00 -41.81  162
 28  \w     39.00 120.00   0.50    9.00    --   46.00  43.00-177.58  162
 29  \w     36.00 119.00   0.50    9.00    --   46.00  54.00 146.23  166
 30  \w     39.00 120.00   0.50    9.00    --   46.00  44.00 128.74  162
 31  \w     26.00  99.00   0.50    9.00    --   46.00-139.00  79.33  146
 32  \w      2.00  46.00   0.50    9.00    --   46.00 -56.00  37.74   88
 33  \w     39.00 121.00   0.50    9.00    --   46.00  41.00-101.44  164
 34  \w     21.00  94.00   0.50    9.00    --   46.00-131.00  27.14  146
 35  \w     42.00 123.00   0.50    9.00    --   46.00  14.00 -97.16  162
 36  \w     37.00 119.00   0.50    9.00    --   46.00  51.00 -39.10  164
 37  \w     39.00 121.00   0.50    9.00    --   46.00  40.00  33.93  164
 38  \w      2.00  64.00   0.50    9.00    --  -11.75  38.00  60.00  124
 39  \w      2.00  62.00   0.50    9.00    --  -11.75  57.00-180.00  120
 40  \w      8.00  34.00   0.50    9.00    --   26.00  72.00  32.05   52
 41  \w      9.00  36.00   0.50    9.00    --   26.00  71.00 133.57   54
 42  \w     19.00  46.00   0.50    9.00    --   34.00  67.00  93.31   54
 43  \w     23.00  51.00   0.50    9.00    --   38.00  65.00 174.94   56
 44  \w     23.00  51.00   0.50    9.00    --   38.00  65.00  34.59   56
 45  \w     24.00  51.00   0.50    9.00    --   38.00  64.00  72.14   54
 46  \w     24.00  51.00   0.50    9.00    --   38.00  64.00 -48.46   54
 47  \w     28.00  54.00   0.50    9.00    --   42.00  63.00 -76.99   52
 48  \w     28.00  54.00   0.50    9.00    --   42.00  63.00-176.25   52
 49  \w     28.00  54.00   0.50    9.00    --   42.00  63.00 -89.76   52
 50  \w     28.00  54.00   0.50    9.00    --   42.00  63.00  14.09   52
 51  \w     28.00  54.00   0.50    9.00    --   42.00  63.00-123.52   52
 52  \w     33.00  62.00   0.50    9.00    --   45.79  60.00-135.59   58
 53  \w     23.00  97.00   0.50    9.00    --   45.79-135.00-159.50  148
 54  \w     34.00  62.00   0.50    9.00    --   46.00  58.00-122.54   56
 55  \w     39.00 120.00   0.50    9.00    --   46.00  44.00 106.12  162
 56  \w      5.00  80.00   0.50    9.00    --   46.00-107.00-149.74  150
 57  \w     40.00 123.00   0.50    9.00    --   46.00  20.00 -60.84  166
 58  \w      2.00  64.00   0.50    9.00    --   46.00 -73.00  26.05  124
 59  \w      2.00  33.00   0.50    9.00    --   46.00 -47.00-173.41   62
 60  \w     40.00 104.00   0.50    9.00    --   46.00  11.00  46.21  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0392826000
_diffrn_orient_matrix_UB_12      0.0525052000
_diffrn_orient_matrix_UB_13      -0.0102283000
_diffrn_orient_matrix_UB_21      0.0006133000
_diffrn_orient_matrix_UB_22      -0.0465419000
_diffrn_orient_matrix_UB_23      -0.0282648000
_diffrn_orient_matrix_UB_31      -0.0538376000
_diffrn_orient_matrix_UB_32      0.0378374000
_diffrn_orient_matrix_UB_33      -0.0206351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (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    2.939
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.149
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+9.0397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2162
_reflns_number_total             2204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[Au(Et2dtc)2][AuBr2]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_database_code               7718354
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C10 H10 N2 Au2 Br2 S4'
_chemical_oxdiff_usercomment
;
[Au(Et2dtc)2]+
;
_shelx_estimated_absorpt_t_max   0.692
_shelx_estimated_absorpt_t_min   0.199
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              5500
_shelx_hkl_checksum              32034
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.327
_oxdiff_exptl_absorpt_empirical_full_min 0.267